N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C25H27ClN6O3 — CID 118638698

IUPACN-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCC[C@@H]3CO)cc2OC)ncc1Cl
InChIInChI=1S/C25H27ClN6O3/c1-3-23(34)28-19-8-4-5-9-20(19)29-24-18(26)14-27-25(31-24)30-21-11-10-16(13-22(21)35-2)32-12-6-7-17(32)15-33/h3-5,8-11,13-14,17,33H,1,6-7,12,15H2,2H3,(H,28,34)(H2,27,29,30,31)/t17-/m1/s1
InChIKeySSNVNHJCWNIFOS-QGZVFWFLSA-N
MW494.98 g/mol
LogP4.71
Rot. Bonds9

About N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 118638698) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID118638698
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC NameN-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCC[C@@H]3CO)cc2OC)ncc1Cl
InChIInChI=1S/C25H27ClN6O3/c1-3-23(34)28-19-8-4-5-9-20(19)29-24-18(26)14-27-25(31-24)30-21-11-10-16(13-22(21)35-2)32-12-6-7-17(32)15-33/h3-5,8-11,13-14,17,33H,1,6-7,12,15H2,2H3,(H,28,34)(H2,27,29,30,31)/t17-/m1/s1
InChIKeySSNVNHJCWNIFOS-QGZVFWFLSA-N
XLogP4.71
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.71
H-Bond Donors ≤ 54
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-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
CID 90331758
N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 90331344
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 86729636
N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90330964
N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide
CID 141482944
N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidine-1-carboxamide
CID 155520848
N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331211
N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide
CID 126549356
5-chloro-2-N-[2-ethoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235924
N-[5-[[5-chloro-4-[2-[cyclopropyl(methyl)sulfamoyl]anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 171344283
2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 67066996
N-[2-[[5-chloro-2-[(1-formylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331002

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 118638698) is N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCC[C@@H]3CO)cc2OC)ncc1Cl.
What is the InChIKey of N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is SSNVNHJCWNIFOS-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-3-23(34)28-19-8-4-5-9-20(19)29-24-18(26)14-27-25(31-24)30-21-11-10-16(13-22(21)35-2)32-12-6-7-17(32)15-33/h3-5,8-11,13-14,17,33H,1,6-7,12,15H2,2H3,(H,28,34)(H2,27,29,30,31)/t17-/m1/s1.
What are the key properties of N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 494.98 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118638698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).