2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide

C27H27ClN6O4S — CID 134449956

IUPAC2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide
SMILESCOc1ccc(CC(=O)Nc2ccncc2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H27ClN6O4S/c1-17(2)39(36,37)24-7-5-4-6-21(24)32-26-20(28)16-30-27(34-26)33-22-14-18(8-9-23(22)38-3)15-25(35)31-19-10-12-29-13-11-19/h4-14,16-17H,15H2,1-3H3,(H,29,31,35)(H2,30,32,33,34)
InChIKeyUZPORYZKEVEUQE-UHFFFAOYSA-N
MW567.07 g/mol
LogP5.38
Rot. Bonds10

About 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide

2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide (PubChem CID 134449956) has the molecular formula C27H27ClN6O4S and a molecular weight of 567.07 g/mol. Its IUPAC name is 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide
PubChem CID134449956
Molecular FormulaC27H27ClN6O4S
Molecular Weight567.07 g/mol
Exact Mass566.15
IUPAC Name2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide
SMILESCOc1ccc(CC(=O)Nc2ccncc2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H27ClN6O4S/c1-17(2)39(36,37)24-7-5-4-6-21(24)32-26-20(28)16-30-27(34-26)33-22-14-18(8-9-23(22)38-3)15-25(35)31-19-10-12-29-13-11-19/h4-14,16-17H,15H2,1-3H3,(H,29,31,35)(H2,30,32,33,34)
InChIKeyUZPORYZKEVEUQE-UHFFFAOYSA-N
XLogP5.38
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide?
The IUPAC name of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide (CID 134449956) is 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide?
The canonical SMILES for 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide is COc1ccc(CC(=O)Nc2ccncc2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide?
The InChIKey is UZPORYZKEVEUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4S/c1-17(2)39(36,37)24-7-5-4-6-21(24)32-26-20(28)16-30-27(34-26)33-22-14-18(8-9-23(22)38-3)15-25(35)31-19-10-12-29-13-11-19/h4-14,16-17H,15H2,1-3H3,(H,29,31,35)(H2,30,32,33,34).
What are the key properties of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide?
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide has a molecular weight of 567.07 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-pyridin-4-ylacetamide is sourced from PubChem (CID 134449956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).