4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide

C29H29ClF2N6O2S — CID 59828374

IUPAC4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide
SMILESCN(C1CCN(Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C29H29ClF2N6O2S/c1-37(24-13-16-38(17-14-24)19-20-2-4-21(31)5-3-20)41(39,40)25-9-6-22(7-10-25)35-29-33-15-12-28(36-29)34-23-8-11-27(32)26(30)18-23/h2-12,15,18,24H,13-14,16-17,19H2,1H3,(H2,33,34,35,36)
InChIKeyOAKKIXWGASYSJC-UHFFFAOYSA-N
MW599.11 g/mol
LogP6.18
Rot. Bonds9

About 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide

4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide (PubChem CID 59828374) has the molecular formula C29H29ClF2N6O2S and a molecular weight of 599.11 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide
PubChem CID59828374
Molecular FormulaC29H29ClF2N6O2S
Molecular Weight599.11 g/mol
Exact Mass598.17
IUPAC Name4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide
SMILESCN(C1CCN(Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C29H29ClF2N6O2S/c1-37(24-13-16-38(17-14-24)19-20-2-4-21(31)5-3-20)41(39,40)25-9-6-22(7-10-25)35-29-33-15-12-28(36-29)34-23-8-11-27(32)26(30)18-23/h2-12,15,18,24H,13-14,16-17,19H2,1H3,(H2,33,34,35,36)
InChIKeyOAKKIXWGASYSJC-UHFFFAOYSA-N
XLogP6.18
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.11
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide (CID 59828374) is 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide is CN(C1CCN(Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide?
The InChIKey is OAKKIXWGASYSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N6O2S/c1-37(24-13-16-38(17-14-24)19-20-2-4-21(31)5-3-20)41(39,40)25-9-6-22(7-10-25)35-29-33-15-12-28(36-29)34-23-8-11-27(32)26(30)18-23/h2-12,15,18,24H,13-14,16-17,19H2,1H3,(H2,33,34,35,36).
What are the key properties of 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide?
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 599.11 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 59828374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).