tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C35H49Cl2N9O5 — CID 69001316

IUPACtert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCN1CCN(c2nc3c(c(NCc4ccc(Cl)cc4Cl)n2)CN(C(=O)C2CC2)CC3)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H49Cl2N9O5/c1-34(2,3)50-32(48)42-30(43-33(49)51-35(4,5)6)38-12-14-44-15-17-45(18-16-44)31-40-27-11-13-46(29(47)22-7-8-22)21-25(27)28(41-31)39-20-23-9-10-24(36)19-26(23)37/h9-10,19,22H,7-8,11-18,20-21H2,1-6H3,(H,39,40,41)(H2,38,42,43,48,49)
InChIKeyQFKFNUGKWBWEDW-UHFFFAOYSA-N
MW746.74 g/mol
LogP5.22
Rot. Bonds8

About tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 69001316) has the molecular formula C35H49Cl2N9O5 and a molecular weight of 746.74 g/mol. Its IUPAC name is tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID69001316
Molecular FormulaC35H49Cl2N9O5
Molecular Weight746.74 g/mol
Exact Mass745.32
IUPAC Nametert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCN1CCN(c2nc3c(c(NCc4ccc(Cl)cc4Cl)n2)CN(C(=O)C2CC2)CC3)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H49Cl2N9O5/c1-34(2,3)50-32(48)42-30(43-33(49)51-35(4,5)6)38-12-14-44-15-17-45(18-16-44)31-40-27-11-13-46(29(47)22-7-8-22)21-25(27)28(41-31)39-20-23-9-10-24(36)19-26(23)37/h9-10,19,22H,7-8,11-18,20-21H2,1-6H3,(H,39,40,41)(H2,38,42,43,48,49)
InChIKeyQFKFNUGKWBWEDW-UHFFFAOYSA-N
XLogP5.22
TPSA153.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.74
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 68999987
tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 69002539
N-[(2,4-dichlorophenyl)methyl]-2-[4-[(4-methylmorpholin-3-yl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 68997109
methyl N-[3-[4-[5-[5-chloro-4-[(4-chloro-2-fluorophenyl)methylamino]pyrimidin-2-yl]pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
CID 25123823
tert-butyl 3-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carbonyl]thiomorpholine-4-carboxylate
CID 123169605
N-[(2,4-dichlorophenyl)methyl]-2-[4-(1-pyrrolidin-3-ylpropyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 69001462
5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid
CID 69264319
1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 71680077
tert-butyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24649996
cyclopropyl-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050461
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
methyl N-[5-[(2,4-dichlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90529099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 69001316) is tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCN1CCN(c2nc3c(c(NCc4ccc(Cl)cc4Cl)n2)CN(C(=O)C2CC2)CC3)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is QFKFNUGKWBWEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49Cl2N9O5/c1-34(2,3)50-32(48)42-30(43-33(49)51-35(4,5)6)38-12-14-44-15-17-45(18-16-44)31-40-27-11-13-46(29(47)22-7-8-22)21-25(27)28(41-31)39-20-23-9-10-24(36)19-26(23)37/h9-10,19,22H,7-8,11-18,20-21H2,1-6H3,(H,39,40,41)(H2,38,42,43,48,49).
What are the key properties of tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 746.74 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 69001316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).