N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C26H32F2N8O — CID 146281678

IUPACN-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C26H32F2N8O/c1-3-23(37)32-22-15-20(36-13-11-35(4-2)12-14-36)5-6-21(22)33-25-30-17-18(16-29)24(34-25)31-19-7-9-26(27,28)10-8-19/h3,5-6,15,17,19H,1,4,7-14H2,2H3,(H,32,37)(H2,30,31,33,34)
InChIKeyJXCUUDMKFQHUET-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.35
Rot. Bonds8

About N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 146281678) has the molecular formula C26H32F2N8O and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID146281678
Molecular FormulaC26H32F2N8O
Molecular Weight510.59 g/mol
Exact Mass510.27
IUPAC NameN-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(NC2CCC(F)(F)CC2)n1
InChIInChI=1S/C26H32F2N8O/c1-3-23(37)32-22-15-20(36-13-11-35(4-2)12-14-36)5-6-21(22)33-25-30-17-18(16-29)24(34-25)31-19-7-9-26(27,28)10-8-19/h3,5-6,15,17,19H,1,4,7-14H2,2H3,(H,32,37)(H2,30,31,33,34)
InChIKeyJXCUUDMKFQHUET-UHFFFAOYSA-N
XLogP4.35
TPSA109.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281533
N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281722
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
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-[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-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 154940266

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 146281678) is N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(NC2CCC(F)(F)CC2)n1.
What is the InChIKey of N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is JXCUUDMKFQHUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N8O/c1-3-23(37)32-22-15-20(36-13-11-35(4-2)12-14-36)5-6-21(22)33-25-30-17-18(16-29)24(34-25)31-19-7-9-26(27,28)10-8-19/h3,5-6,15,17,19H,1,4,7-14H2,2H3,(H,32,37)(H2,30,31,33,34).
What are the key properties of N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 510.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-cyano-4-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146281678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).