[4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate

C34H45N7O3 — CID 143065493

IUPAC[4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate
SMILESCc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2cccc(C#N)c2)C2=CC=C(OC(=O)N(C)C)CC2C)CC1
InChIInChI=1S/C34H45N7O3/c1-23-18-30(44-34(43)39(5)6)10-11-31(23)41(21-28-9-7-8-27(19-28)20-35)29-13-16-40(17-14-29)24(2)12-15-36-33(42)32-25(3)37-22-38-26(32)4/h7-11,19,22-24,29H,12-18,21H2,1-6H3,(H,36,42)
InChIKeyZOCSBJMJJDSZAZ-UHFFFAOYSA-N
MW599.78 g/mol
LogP4.95
Rot. Bonds10

About [4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate

[4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate (PubChem CID 143065493) has the molecular formula C34H45N7O3 and a molecular weight of 599.78 g/mol. Its IUPAC name is [4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate
PubChem CID143065493
Molecular FormulaC34H45N7O3
Molecular Weight599.78 g/mol
Exact Mass599.36
IUPAC Name[4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate
SMILESCc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2cccc(C#N)c2)C2=CC=C(OC(=O)N(C)C)CC2C)CC1
InChIInChI=1S/C34H45N7O3/c1-23-18-30(44-34(43)39(5)6)10-11-31(23)41(21-28-9-7-8-27(19-28)20-35)29-13-16-40(17-14-29)24(2)12-15-36-33(42)32-25(3)37-22-38-26(32)4/h7-11,19,22-24,29H,12-18,21H2,1-6H3,(H,36,42)
InChIKeyZOCSBJMJJDSZAZ-UHFFFAOYSA-N
XLogP4.95
TPSA114.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.78
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
CID 69104161
N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide
CID 68970448
N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide
CID 143065508
4-[[1-(4-amino-4-oxobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]-N,N-dimethylbenzamide
CID 68971770
[4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
CID 87639007
3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile
CID 68970186
6-cyano-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 68972382
6-cyano-N-[(3R)-3-[4-[(N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 89014931
3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide
CID 68969000
6-chloro-N-[3-[4-[N-[(6-fluoro-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 75037830
N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72713858
3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide
CID 68971925

Frequently Asked Questions

What is the IUPAC name of [4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate (CID 143065493) is [4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate is Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2cccc(C#N)c2)C2=CC=C(OC(=O)N(C)C)CC2C)CC1.
What is the InChIKey of [4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate?
The InChIKey is ZOCSBJMJJDSZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O3/c1-23-18-30(44-34(43)39(5)6)10-11-31(23)41(21-28-9-7-8-27(19-28)20-35)29-13-16-40(17-14-29)24(2)12-15-36-33(42)32-25(3)37-22-38-26(32)4/h7-11,19,22-24,29H,12-18,21H2,1-6H3,(H,36,42).
What are the key properties of [4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate?
[4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate has a molecular weight of 599.78 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-cyanophenyl)methyl-[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-5-methylcyclohexa-1,3-dien-1-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 143065493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).