(2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide

C26H24ClN7O2 — CID 152844608

IUPAC(2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(N3CCC[C@H]3C(N)=O)cc2C#N)ncc1Cl
InChIInChI=1S/C26H24ClN7O2/c1-2-19(35)13-16-6-3-4-7-21(16)31-25-20(27)15-30-26(33-25)32-22-10-9-18(12-17(22)14-28)34-11-5-8-23(34)24(29)36/h2-4,6-7,9-10,12,15,23H,1,5,8,11,13H2,(H2,29,36)(H2,30,31,32,33)/t23-/m0/s1
InChIKeySZYJLVDBYCVZRF-QHCPKHFHSA-N
MW501.98 g/mol
LogP4.24
Rot. Bonds9

About (2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide (PubChem CID 152844608) has the molecular formula C26H24ClN7O2 and a molecular weight of 501.98 g/mol. Its IUPAC name is (2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide
PubChem CID152844608
Molecular FormulaC26H24ClN7O2
Molecular Weight501.98 g/mol
Exact Mass501.17
IUPAC Name(2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(N3CCC[C@H]3C(N)=O)cc2C#N)ncc1Cl
InChIInChI=1S/C26H24ClN7O2/c1-2-19(35)13-16-6-3-4-7-21(16)31-25-20(27)15-30-26(33-25)32-22-10-9-18(12-17(22)14-28)34-11-5-8-23(34)24(29)36/h2-4,6-7,9-10,12,15,23H,1,5,8,11,13H2,(H2,29,36)(H2,30,31,32,33)/t23-/m0/s1
InChIKeySZYJLVDBYCVZRF-QHCPKHFHSA-N
XLogP4.24
TPSA137.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.98
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide
CID 58235913
N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118638698
3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide
CID 161462350
3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 158185750
1-(4-cyano-3-methylphenyl)pyrrolidine-2-carboxamide
CID 81281732
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 167699496
N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
CID 90331758
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-cyano-N-(2-hydroxyethoxy)benzamide
CID 90331209
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
CID 90330992
1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 159875675
2-[4-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-methoxyanilino]-4-[4-methoxy-2-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
CID 90331413

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide (CID 152844608) is (2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide is C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(N3CCC[C@H]3C(N)=O)cc2C#N)ncc1Cl.
What is the InChIKey of (2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide?
The InChIKey is SZYJLVDBYCVZRF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24ClN7O2/c1-2-19(35)13-16-6-3-4-7-21(16)31-25-20(27)15-30-26(33-25)32-22-10-9-18(12-17(22)14-28)34-11-5-8-23(34)24(29)36/h2-4,6-7,9-10,12,15,23H,1,5,8,11,13H2,(H2,29,36)(H2,30,31,32,33)/t23-/m0/s1.
What are the key properties of (2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide has a molecular weight of 501.98 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-3-cyanophenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 152844608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).