[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C27H34ClN7O4S — CID 25253640

IUPAC[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(N(C)C)C2)ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H34ClN7O4S/c1-16(2)40(37,38)22-9-7-6-8-20(22)30-25-23(28)24(29)32-27(33-25)31-19-11-10-17(14-21(19)39-5)26(36)35-13-12-18(15-35)34(3)4/h6-11,14,16,18H,12-13,15H2,1-5H3,(H4,29,30,31,32,33)
InChIKeyXKRRQGAHUCGVPV-UHFFFAOYSA-N
MW588.13 g/mol
LogP4.17
Rot. Bonds9

About [4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 25253640) has the molecular formula C27H34ClN7O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is [4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID25253640
Molecular FormulaC27H34ClN7O4S
Molecular Weight588.13 g/mol
Exact Mass587.21
IUPAC Name[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(N(C)C)C2)ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H34ClN7O4S/c1-16(2)40(37,38)22-9-7-6-8-20(22)30-25-23(28)24(29)32-27(33-25)31-19-11-10-17(14-21(19)39-5)26(36)35-13-12-18(15-35)34(3)4/h6-11,14,16,18H,12-13,15H2,1-5H3,(H4,29,30,31,32,33)
InChIKeyXKRRQGAHUCGVPV-UHFFFAOYSA-N
XLogP4.17
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide
CID 143775055
[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 68894280
1-[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
CID 25226117
5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
CID 25225945
[4-[(6-chloropyrazin-2-yl)amino]-3-methoxyphenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59662157
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936191
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 162672561
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120336
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 168838741
2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetamide
CID 155563060
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methoxy-4-[(6-methylpyrazin-2-yl)amino]phenyl]methanone
CID 70925189

Frequently Asked Questions

What is the IUPAC name of [4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 25253640) is [4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC(N(C)C)C2)ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of [4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is XKRRQGAHUCGVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O4S/c1-16(2)40(37,38)22-9-7-6-8-20(22)30-25-23(28)24(29)32-27(33-25)31-19-11-10-17(14-21(19)39-5)26(36)35-13-12-18(15-35)34(3)4/h6-11,14,16,18H,12-13,15H2,1-5H3,(H4,29,30,31,32,33).
What are the key properties of [4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 588.13 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 25253640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).