N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C27H35N9O2 — CID 146281533

IUPACN-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(NC2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C27H35N9O2/c1-4-25(38)31-24-16-22(36-14-12-34(5-2)13-15-36)6-7-23(24)32-27-29-18-20(17-28)26(33-27)30-21-8-10-35(11-9-21)19(3)37/h4,6-7,16,18,21H,1,5,8-15H2,2-3H3,(H,31,38)(H2,29,30,32,33)
InChIKeyOGBGXNAFFSBADY-UHFFFAOYSA-N
MW517.64 g/mol
LogP2.78
Rot. Bonds8

About N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 146281533) has the molecular formula C27H35N9O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID146281533
Molecular FormulaC27H35N9O2
Molecular Weight517.64 g/mol
Exact Mass517.29
IUPAC NameN-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(NC2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C27H35N9O2/c1-4-25(38)31-24-16-22(36-14-12-34(5-2)13-15-36)6-7-23(24)32-27-29-18-20(17-28)26(33-27)30-21-8-10-35(11-9-21)19(3)37/h4,6-7,16,18,21H,1,5,8-15H2,2-3H3,(H,31,38)(H2,29,30,32,33)
InChIKeyOGBGXNAFFSBADY-UHFFFAOYSA-N
XLogP2.78
TPSA129.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281678
N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281722
4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile
CID 146281743
[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate
CID 175381574
N-[2-[[5-cyano-4-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281670
4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide
CID 146281679
N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 156562115
N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide
CID 146281796
N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 175097594
N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 155058445
N-[2-chloro-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118029333
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146412545

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 146281533) is N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(NC2CCN(C(C)=O)CC2)n1.
What is the InChIKey of N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is OGBGXNAFFSBADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2/c1-4-25(38)31-24-16-22(36-14-12-34(5-2)13-15-36)6-7-23(24)32-27-29-18-20(17-28)26(33-27)30-21-8-10-35(11-9-21)19(3)37/h4,6-7,16,18,21H,1,5,8-15H2,2-3H3,(H,31,38)(H2,29,30,32,33).
What are the key properties of N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 517.64 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146281533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).