2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone

C27H32ClN5O4S — CID 134449954

IUPAC2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(CC(=O)N2CCCCC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H32ClN5O4S/c1-18(2)38(35,36)24-10-6-5-9-21(24)30-26-20(28)17-29-27(32-26)31-22-15-19(11-12-23(22)37-3)16-25(34)33-13-7-4-8-14-33/h5-6,9-12,15,17-18H,4,7-8,13-14,16H2,1-3H3,(H2,29,30,31,32)
InChIKeyGBMSCRUJZVOJHK-UHFFFAOYSA-N
MW558.10 g/mol
LogP5.36
Rot. Bonds9

About 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone

2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone (PubChem CID 134449954) has the molecular formula C27H32ClN5O4S and a molecular weight of 558.10 g/mol. Its IUPAC name is 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone
PubChem CID134449954
Molecular FormulaC27H32ClN5O4S
Molecular Weight558.10 g/mol
Exact Mass557.19
IUPAC Name2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(CC(=O)N2CCCCC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H32ClN5O4S/c1-18(2)38(35,36)24-10-6-5-9-21(24)30-26-20(28)17-29-27(32-26)31-22-15-19(11-12-23(22)37-3)16-25(34)33-13-7-4-8-14-33/h5-6,9-12,15,17-18H,4,7-8,13-14,16H2,1-3H3,(H2,29,30,31,32)
InChIKeyGBMSCRUJZVOJHK-UHFFFAOYSA-N
XLogP5.36
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone (CID 134449954) is 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone is COc1ccc(CC(=O)N2CCCCC2)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]-1-piperidin-1-ylethanone?
The InChIKey is GBMSCRUJZVOJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4S/c1-18(2)38(35,36)24-10-6-5-9-21(24)30-26-20(28)17-29-27(32-26)31-22-15-19(11-12-23(22)37-3)16-25(34)33-13-7-4-8-14-33/h5-6,9-12,15,17-18H,4,7-8,13-14,16H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone?
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-1-piperidin-1-ylethanone has a molecular weight of 558.10 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1-piperidin-1-ylethanone is sourced from PubChem (CID 134449954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).