[4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate

C33H41N7O3 — CID 69104161

IUPAC[4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
SMILESCc1ncnc(C)c1C(=O)NC(C)CCN1CCC(N(Cc2cccc(C#N)c2)c2ccc(OC(=O)N(C)C)cc2)CC1
InChIInChI=1S/C33H41N7O3/c1-23(37-32(41)31-24(2)35-22-36-25(31)3)13-16-39-17-14-29(15-18-39)40(21-27-8-6-7-26(19-27)20-34)28-9-11-30(12-10-28)43-33(42)38(4)5/h6-12,19,22-23,29H,13-18,21H2,1-5H3,(H,37,41)
InChIKeyJXHWRLPNYMJQOD-UHFFFAOYSA-N
MW583.74 g/mol
LogP4.71
Rot. Bonds10

About [4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate

[4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 69104161) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is [4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
PubChem CID69104161
Molecular FormulaC33H41N7O3
Molecular Weight583.74 g/mol
Exact Mass583.33
IUPAC Name[4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
SMILESCc1ncnc(C)c1C(=O)NC(C)CCN1CCC(N(Cc2cccc(C#N)c2)c2ccc(OC(=O)N(C)C)cc2)CC1
InChIInChI=1S/C33H41N7O3/c1-23(37-32(41)31-24(2)35-22-36-25(31)3)13-16-39-17-14-29(15-18-39)40(21-27-8-6-7-26(19-27)20-34)28-9-11-30(12-10-28)43-33(42)38(4)5/h6-12,19,22-23,29H,13-18,21H2,1-5H3,(H,37,41)
InChIKeyJXHWRLPNYMJQOD-UHFFFAOYSA-N
XLogP4.71
TPSA114.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.74
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[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
[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
CID 87695294
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
N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide
CID 68970448
3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile
CID 68970186
3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 62545532
N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide
CID 143065508
N-[[4-[(3-cyanophenyl)methyl-piperidin-4-ylamino]phenyl]methyl]acetamide
CID 68972790
3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide
CID 68969000
3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
CID 89042062
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
CID 79152015

Frequently Asked Questions

What is the IUPAC name of [4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate (CID 69104161) is [4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate is Cc1ncnc(C)c1C(=O)NC(C)CCN1CCC(N(Cc2cccc(C#N)c2)c2ccc(OC(=O)N(C)C)cc2)CC1.
What is the InChIKey of [4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
The InChIKey is JXHWRLPNYMJQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-23(37-32(41)31-24(2)35-22-36-25(31)3)13-16-39-17-14-29(15-18-39)40(21-27-8-6-7-26(19-27)20-34)28-9-11-30(12-10-28)43-33(42)38(4)5/h6-12,19,22-23,29H,13-18,21H2,1-5H3,(H,37,41).
What are the key properties of [4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?
[4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 583.74 g/mol, XLogP of 4.71, 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-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 69104161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).