benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

C81H104Cl3F4N13O10 — CID 159594977

IUPACbenzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OCCCN3C[C@@H](F)[C@@H](F)C3)nc3c2CCN(c2cc(OCOC)cc4ccccc24)C3)CC1.CCN(CC)CC.COCOc1cc(N2CCc3c(nc(OCCCN4C[C@@H](F)[C@@H](F)C4)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.ClCCl
InChIInChI=1S/C38H44F2N6O5.C33H40F2N6O4.C6H15N.C3H3ClO.CH2Cl2/c1-48-26-51-29-20-28-10-5-6-11-30(28)35(21-29)46-14-12-31-34(24-46)41-37(49-19-7-13-43-22-32(39)33(40)23-43)42-36(31)44-15-17-45(18-16-44)38(47)50-25-27-8-3-2-4-9-27;1-3-31(42)39-12-14-40(15-13-39)32-26-9-11-41(30-18-24(45-22-43-2)17-23-7-4-5-8-25(23)30)21-29(26)36-33(37-32)44-16-6-10-38-19-27(34)28(35)20-38;1-4-7(5-2)6-3;1-2-3(4)5;2-1-3/h2-6,8-11,20-21,32-33H,7,12-19,22-26H2,1H3;3-5,7-8,17-18,27-28H,1,6,9-16,19-22H2,2H3;4-6H2,1-3H3;2H,1H2;1H2/t32-,33+;27-,28+;;;
InChIKeyMKSKDOGFUBYBEH-CEZJWNNKSA-N
MW1602.15 g/mol
LogP12.87
Rot. Bonds27

About benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (PubChem CID 159594977) has the molecular formula C81H104Cl3F4N13O10 and a molecular weight of 1602.15 g/mol. Its IUPAC name is benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

Molecular Properties

Compound Namebenzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
PubChem CID159594977
Molecular FormulaC81H104Cl3F4N13O10
Molecular Weight1602.15 g/mol
Exact Mass1599.70
IUPAC Namebenzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OCCCN3C[C@@H](F)[C@@H](F)C3)nc3c2CCN(c2cc(OCOC)cc4ccccc24)C3)CC1.CCN(CC)CC.COCOc1cc(N2CCc3c(nc(OCCCN4C[C@@H](F)[C@@H](F)C4)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.ClCCl
InChIInChI=1S/C38H44F2N6O5.C33H40F2N6O4.C6H15N.C3H3ClO.CH2Cl2/c1-48-26-51-29-20-28-10-5-6-11-30(28)35(21-29)46-14-12-31-34(24-46)41-37(49-19-7-13-43-22-32(39)33(40)23-43)42-36(31)44-15-17-45(18-16-44)38(47)50-25-27-8-3-2-4-9-27;1-3-31(42)39-12-14-40(15-13-39)32-26-9-11-41(30-18-24(45-22-43-2)17-23-7-4-5-8-25(23)30)21-29(26)36-33(37-32)44-16-6-10-38-19-27(34)28(35)20-38;1-4-7(5-2)6-3;1-2-3(4)5;2-1-3/h2-6,8-11,20-21,32-33H,7,12-19,22-26H2,1H3;3-5,7-8,17-18,27-28H,1,6,9-16,19-22H2,2H3;4-6H2,1-3H3;2H,1H2;1H2/t32-,33+;27-,28+;;;
InChIKeyMKSKDOGFUBYBEH-CEZJWNNKSA-N
XLogP12.87
TPSA196.54 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.15
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride with MolForge

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Related Compounds

benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134335881
benzyl 4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;dichloromethane;N,N-diethylethanamine;prop-2-enoyl chloride
CID 158359905
tert-butyl 4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 175579729
benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134326014
benzyl 4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519880
benzyl 2-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 159593898
4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 155124622
2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 155124677
benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519897
1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146517345
1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134335747
1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 163563152

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The IUPAC name of benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (CID 159594977) is benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.
What is the SMILES notation for benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The canonical SMILES for benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OCCCN3C[C@@H](F)[C@@H](F)C3)nc3c2CCN(c2cc(OCOC)cc4ccccc24)C3)CC1.CCN(CC)CC.COCOc1cc(N2CCc3c(nc(OCCCN4C[C@@H](F)[C@@H](F)C4)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.ClCCl.
What is the InChIKey of benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The InChIKey is MKSKDOGFUBYBEH-CEZJWNNKSA-N. The full InChI is InChI=1S/C38H44F2N6O5.C33H40F2N6O4.C6H15N.C3H3ClO.CH2Cl2/c1-48-26-51-29-20-28-10-5-6-11-30(28)35(21-29)46-14-12-31-34(24-46)41-37(49-19-7-13-43-22-32(39)33(40)23-43)42-36(31)44-15-17-45(18-16-44)38(47)50-25-27-8-3-2-4-9-27;1-3-31(42)39-12-14-40(15-13-39)32-26-9-11-41(30-18-24(45-22-43-2)17-23-7-4-5-8-25(23)30)21-29(26)36-33(37-32)44-16-6-10-38-19-27(34)28(35)20-38;1-4-7(5-2)6-3;1-2-3(4)5;2-1-3/h2-6,8-11,20-21,32-33H,7,12-19,22-26H2,1H3;3-5,7-8,17-18,27-28H,1,6,9-16,19-22H2,2H3;4-6H2,1-3H3;2H,1H2;1H2/t32-,33+;27-,28+;;;.
What are the key properties of benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride has a molecular weight of 1602.15 g/mol, XLogP of 12.87, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;dichloromethane;N,N-diethylethanamine;1-[4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-[3-(methoxymethoxy)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is sourced from PubChem (CID 159594977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).