N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide

C27H33F3N6O2S — CID 149370917

IUPACN-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C27H33F3N6O2S/c1-16-15-31-26(33-19-12-21(29)24(22(30)13-19)17-8-10-36(5)11-9-17)34-25(16)32-18-6-7-20(28)23(14-18)35-39(37,38)27(2,3)4/h6-7,12-15,17,35H,8-11H2,1-5H3,(H2,31,32,33,34)
InChIKeyYJTYYXRVQGLUFN-UHFFFAOYSA-N
MW562.66 g/mol
LogP6.04
Rot. Bonds7

About N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide

N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (PubChem CID 149370917) has the molecular formula C27H33F3N6O2S and a molecular weight of 562.66 g/mol. Its IUPAC name is N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
PubChem CID149370917
Molecular FormulaC27H33F3N6O2S
Molecular Weight562.66 g/mol
Exact Mass562.23
IUPAC NameN-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C27H33F3N6O2S/c1-16-15-31-26(33-19-12-21(29)24(22(30)13-19)17-8-10-36(5)11-9-17)34-25(16)32-18-6-7-20(28)23(14-18)35-39(37,38)27(2,3)4/h6-7,12-15,17,35H,8-11H2,1-5H3,(H2,31,32,33,34)
InChIKeyYJTYYXRVQGLUFN-UHFFFAOYSA-N
XLogP6.04
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (CID 149370917) is N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is YJTYYXRVQGLUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2S/c1-16-15-31-26(33-19-12-21(29)24(22(30)13-19)17-8-10-36(5)11-9-17)34-25(16)32-18-6-7-20(28)23(14-18)35-39(37,38)27(2,3)4/h6-7,12-15,17,35H,8-11H2,1-5H3,(H2,31,32,33,34).
What are the key properties of N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?
N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 562.66 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 149370917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).