4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine

C27H33FN6O2S — CID 59274695

IUPAC4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(CN5CCCC5)CC4)cc3)n2)ccc1F
InChIInChI=1S/C27H33FN6O2S/c1-20-18-23(6-9-25(20)28)30-26-10-13-29-27(32-26)31-22-4-7-24(8-5-22)37(35,36)34-16-11-21(12-17-34)19-33-14-2-3-15-33/h4-10,13,18,21H,2-3,11-12,14-17,19H2,1H3,(H2,29,30,31,32)
InChIKeyBCKPBLKKZCHXKK-UHFFFAOYSA-N
MW524.67 g/mol
LogP4.91
Rot. Bonds8

About 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine

4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine (PubChem CID 59274695) has the molecular formula C27H33FN6O2S and a molecular weight of 524.67 g/mol. Its IUPAC name is 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
PubChem CID59274695
Molecular FormulaC27H33FN6O2S
Molecular Weight524.67 g/mol
Exact Mass524.24
IUPAC Name4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(CN5CCCC5)CC4)cc3)n2)ccc1F
InChIInChI=1S/C27H33FN6O2S/c1-20-18-23(6-9-25(20)28)30-26-10-13-29-27(32-26)31-22-4-7-24(8-5-22)37(35,36)34-16-11-21(12-17-34)19-33-14-2-3-15-33/h4-10,13,18,21H,2-3,11-12,14-17,19H2,1H3,(H2,29,30,31,32)
InChIKeyBCKPBLKKZCHXKK-UHFFFAOYSA-N
XLogP4.91
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol
CID 59274825
[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol
CID 59274746
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274920
tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate
CID 68586421
4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol
CID 59274897
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 141211169
4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane
CID 87742340
2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 59274781
4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 59828445
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59828510
4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-2-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274788
4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide
CID 87742117

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine (CID 59274695) is 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(CN5CCCC5)CC4)cc3)n2)ccc1F.
What is the InChIKey of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The InChIKey is BCKPBLKKZCHXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2S/c1-20-18-23(6-9-25(20)28)30-26-10-13-29-27(32-26)31-22-4-7-24(8-5-22)37(35,36)34-16-11-21(12-17-34)19-33-14-2-3-15-33/h4-10,13,18,21H,2-3,11-12,14-17,19H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine has a molecular weight of 524.67 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59274695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).