N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine

C29H30FN5O3S — CID 59242865

IUPACN-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)N4CCC([C@@H](N)c5ccc(F)cc5)CC4)cc3)n2)cc1
InChIInChI=1S/C29H30FN5O3S/c1-38-25-10-4-20(5-11-25)27-14-17-32-29(34-27)33-24-8-12-26(13-9-24)39(36,37)35-18-15-22(16-19-35)28(31)21-2-6-23(30)7-3-21/h2-14,17,22,28H,15-16,18-19,31H2,1H3,(H,32,33,34)/t28-/m0/s1
InChIKeyIFEPUROLRVBQHY-NDEPHWFRSA-N
MW547.66 g/mol
LogP5.14
Rot. Bonds8

About N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine

N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine (PubChem CID 59242865) has the molecular formula C29H30FN5O3S and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine
PubChem CID59242865
Molecular FormulaC29H30FN5O3S
Molecular Weight547.66 g/mol
Exact Mass547.21
IUPAC NameN-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)N4CCC([C@@H](N)c5ccc(F)cc5)CC4)cc3)n2)cc1
InChIInChI=1S/C29H30FN5O3S/c1-38-25-10-4-20(5-11-25)27-14-17-32-29(34-27)33-24-8-12-26(13-9-24)39(36,37)35-18-15-22(16-19-35)28(31)21-2-6-23(30)7-3-21/h2-14,17,22,28H,15-16,18-19,31H2,1H3,(H,32,33,34)/t28-/m0/s1
InChIKeyIFEPUROLRVBQHY-NDEPHWFRSA-N
XLogP5.14
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-methoxy-4-methylphenyl)pyrimidin-2-amine
CID 59242806
N-ethyl-N-[1-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]quinolin-8-amine
CID 25061800
N-[4-[4-[(2-amino-4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine
CID 68706910
4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 141211169
[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
CID 59274863
4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-2-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274788
1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716646
4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 25191881
1-(4-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 1327450
4-methoxy-N-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 164625490
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine (CID 59242865) is N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine is COc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)N4CCC([C@@H](N)c5ccc(F)cc5)CC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is IFEPUROLRVBQHY-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H30FN5O3S/c1-38-25-10-4-20(5-11-25)27-14-17-32-29(34-27)33-24-8-12-26(13-9-24)39(36,37)35-18-15-22(16-19-35)28(31)21-2-6-23(30)7-3-21/h2-14,17,22,28H,15-16,18-19,31H2,1H3,(H,32,33,34)/t28-/m0/s1.
What are the key properties of N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine?
N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 547.66 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylphenyl]-4-(4-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 59242865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).