N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C23H28N8O — CID 146281722

IUPACN-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C#N)c(NC2CCC2)n1
InChIInChI=1S/C23H28N8O/c1-3-21(32)27-20-13-18(31-11-9-30(2)10-12-31)7-8-19(20)28-23-25-15-16(14-24)22(29-23)26-17-5-4-6-17/h3,7-8,13,15,17H,1,4-6,9-12H2,2H3,(H,27,32)(H2,25,26,28,29)
InChIKeyOZZNNLKSDBTOCQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.93
Rot. Bonds7

About N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 146281722) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID146281722
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC NameN-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C#N)c(NC2CCC2)n1
InChIInChI=1S/C23H28N8O/c1-3-21(32)27-20-13-18(31-11-9-30(2)10-12-31)7-8-19(20)28-23-25-15-16(14-24)22(29-23)26-17-5-4-6-17/h3,7-8,13,15,17H,1,4-6,9-12H2,2H3,(H,27,32)(H2,25,26,28,29)
InChIKeyOZZNNLKSDBTOCQ-UHFFFAOYSA-N
XLogP2.93
TPSA109.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.93
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-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281678
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-(oxan-4-ylamino)-2-pyridinyl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281670
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
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile
CID 90466629
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
N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 175128547
N-[5-[[5-cyano-4-(cyclobutylamino)-2-pyridinyl]amino]-2-(4-ethylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide
CID 146281796

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 146281722) is N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C#N)c(NC2CCC2)n1.
What is the InChIKey of N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is OZZNNLKSDBTOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-3-21(32)27-20-13-18(31-11-9-30(2)10-12-31)7-8-19(20)28-23-25-15-16(14-24)22(29-23)26-17-5-4-6-17/h3,7-8,13,15,17H,1,4-6,9-12H2,2H3,(H,27,32)(H2,25,26,28,29).
What are the key properties of N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
N-[2-[[5-cyano-4-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 432.53 g/mol, XLogP of 2.93, 7 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-(cyclobutylamino)pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146281722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).