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

C81H106Cl3N15O4 — CID 158359905

IUPACbenzyl 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
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c2CCN(c2cc(C)cc4ccccc24)C3)CC1.CCN(CC)CC.Cc1cc(N2CCc3c(nc(NC4CCN(C5CC5)CC4)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.ClCCl
InChIInChI=1S/C38H45N7O2.C33H41N7O.C6H15N.C3H3ClO.CH2Cl2/c1-27-23-29-9-5-6-10-32(29)35(24-27)45-18-15-33-34(25-45)40-37(39-30-13-16-42(17-14-30)31-11-12-31)41-36(33)43-19-21-44(22-20-43)38(46)47-26-28-7-3-2-4-8-28;1-3-31(41)38-16-18-39(19-17-38)32-28-12-15-40(30-21-23(2)20-24-6-4-5-7-27(24)30)22-29(28)35-33(36-32)34-25-10-13-37(14-11-25)26-8-9-26;1-4-7(5-2)6-3;1-2-3(4)5;2-1-3/h2-10,23-24,30-31H,11-22,25-26H2,1H3,(H,39,40,41);3-7,20-21,25-26H,1,8-19,22H2,2H3,(H,34,35,36);4-6H2,1-3H3;2H,1H2;1H2
InChIKeyGTINBCOFTPUQSR-UHFFFAOYSA-N
MW1460.20 g/mol
LogP14.08
Rot. Bonds17

About 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

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 (PubChem CID 158359905) has the molecular formula C81H106Cl3N15O4 and a molecular weight of 1460.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID158359905
Molecular FormulaC81H106Cl3N15O4
Molecular Weight1460.20 g/mol
Exact Mass1457.76
IUPAC Namebenzyl 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
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c2CCN(c2cc(C)cc4ccccc24)C3)CC1.CCN(CC)CC.Cc1cc(N2CCc3c(nc(NC4CCN(C5CC5)CC4)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.ClCCl
InChIInChI=1S/C38H45N7O2.C33H41N7O.C6H15N.C3H3ClO.CH2Cl2/c1-27-23-29-9-5-6-10-32(29)35(24-27)45-18-15-33-34(25-45)40-37(39-30-13-16-42(17-14-30)31-11-12-31)41-36(33)43-19-21-44(22-20-43)38(46)47-26-28-7-3-2-4-8-28;1-3-31(41)38-16-18-39(19-17-38)32-28-12-15-40(30-21-23(2)20-24-6-4-5-7-27(24)30)22-29(28)35-33(36-32)34-25-10-13-37(14-11-25)26-8-9-26;1-4-7(5-2)6-3;1-2-3(4)5;2-1-3/h2-10,23-24,30-31H,11-22,25-26H2,1H3,(H,39,40,41);3-7,20-21,25-26H,1,8-19,22H2,2H3,(H,34,35,36);4-6H2,1-3H3;2H,1H2;1H2
InChIKeyGTINBCOFTPUQSR-UHFFFAOYSA-N
XLogP14.08
TPSA165.22 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.20
LogP ≤ 514.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
benzyl 4-[2-[(2R)-3-(dimethylamino)-2-methylpropyl]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158926122
1-[4-[7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134335828
1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167010775
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
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
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-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 159917387
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
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
2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanal
CID 139578922
1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine
CID 145405064

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c2CCN(c2cc(C)cc4ccccc24)C3)CC1.CCN(CC)CC.Cc1cc(N2CCc3c(nc(NC4CCN(C5CC5)CC4)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.ClCCl.
What is the InChIKey of 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?
The InChIKey is GTINBCOFTPUQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7O2.C33H41N7O.C6H15N.C3H3ClO.CH2Cl2/c1-27-23-29-9-5-6-10-32(29)35(24-27)45-18-15-33-34(25-45)40-37(39-30-13-16-42(17-14-30)31-11-12-31)41-36(33)43-19-21-44(22-20-43)38(46)47-26-28-7-3-2-4-8-28;1-3-31(41)38-16-18-39(19-17-38)32-28-12-15-40(30-21-23(2)20-24-6-4-5-7-27(24)30)22-29(28)35-33(36-32)34-25-10-13-37(14-11-25)26-8-9-26;1-4-7(5-2)6-3;1-2-3(4)5;2-1-3/h2-10,23-24,30-31H,11-22,25-26H2,1H3,(H,39,40,41);3-7,20-21,25-26H,1,8-19,22H2,2H3,(H,34,35,36);4-6H2,1-3H3;2H,1H2;1H2.
What are the key properties of 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?
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 has a molecular weight of 1460.20 g/mol, XLogP of 14.08, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158359905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).