4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine

C30H32F2N6O2S — CID 59274920

IUPAC4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCCC(CNCc5ccc(F)cc5)C4)cc3)n2)ccc1F
InChIInChI=1S/C30H32F2N6O2S/c1-21-17-26(10-13-28(21)32)35-29-14-15-34-30(37-29)36-25-8-11-27(12-9-25)41(39,40)38-16-2-3-23(20-38)19-33-18-22-4-6-24(31)7-5-22/h4-15,17,23,33H,2-3,16,18-20H2,1H3,(H2,34,35,36,37)
InChIKeyBSVJGIPFCZDJCU-UHFFFAOYSA-N
MW578.69 g/mol
LogP5.74
Rot. Bonds10

About 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine

4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine (PubChem CID 59274920) has the molecular formula C30H32F2N6O2S and a molecular weight of 578.69 g/mol. Its IUPAC name is 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
PubChem CID59274920
Molecular FormulaC30H32F2N6O2S
Molecular Weight578.69 g/mol
Exact Mass578.23
IUPAC Name4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCCC(CNCc5ccc(F)cc5)C4)cc3)n2)ccc1F
InChIInChI=1S/C30H32F2N6O2S/c1-21-17-26(10-13-28(21)32)35-29-14-15-34-30(37-29)36-25-8-11-27(12-9-25)41(39,40)38-16-2-3-23(20-38)19-33-18-22-4-6-24(31)7-5-22/h4-15,17,23,33H,2-3,16,18-20H2,1H3,(H2,34,35,36,37)
InChIKeyBSVJGIPFCZDJCU-UHFFFAOYSA-N
XLogP5.74
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274695
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 141211169
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
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
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-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine
CID 143736217
4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane
CID 87742340
N-[6-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine
CID 110265538
4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274865

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine (CID 59274920) is 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCCC(CNCc5ccc(F)cc5)C4)cc3)n2)ccc1F.
What is the InChIKey of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
The InChIKey is BSVJGIPFCZDJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2S/c1-21-17-26(10-13-28(21)32)35-29-14-15-34-30(37-29)36-25-8-11-27(12-9-25)41(39,40)38-16-2-3-23(20-38)19-33-18-22-4-6-24(31)7-5-22/h4-15,17,23,33H,2-3,16,18-20H2,1H3,(H2,34,35,36,37).
What are the key properties of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine?
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine has a molecular weight of 578.69 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 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-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59274920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).