N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

C25H29F2N5O3S — CID 58603534

IUPACN-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cc(-c2ccnc(NCCc3ccc(O)c(F)c3)n2)ccc1F)C1CCNCC1
InChIInChI=1S/C25H29F2N5O3S/c1-36(34,35)32(20-7-10-28-11-8-20)16-19-15-18(3-4-21(19)26)23-9-13-30-25(31-23)29-12-6-17-2-5-24(33)22(27)14-17/h2-5,9,13-15,20,28,33H,6-8,10-12,16H2,1H3,(H,29,30,31)
InChIKeyBSEZAEFELIAMFD-UHFFFAOYSA-N
MW517.60 g/mol
LogP3.30
Rot. Bonds9

About N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide

N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 58603534) has the molecular formula C25H29F2N5O3S and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
PubChem CID58603534
Molecular FormulaC25H29F2N5O3S
Molecular Weight517.60 g/mol
Exact Mass517.20
IUPAC NameN-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cc(-c2ccnc(NCCc3ccc(O)c(F)c3)n2)ccc1F)C1CCNCC1
InChIInChI=1S/C25H29F2N5O3S/c1-36(34,35)32(20-7-10-28-11-8-20)16-19-15-18(3-4-21(19)26)23-9-13-30-25(31-23)29-12-6-17-2-5-24(33)22(27)14-17/h2-5,9,13-15,20,28,33H,6-8,10-12,16H2,1H3,(H,29,30,31)
InChIKeyBSEZAEFELIAMFD-UHFFFAOYSA-N
XLogP3.30
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US9518052, Example 134
CID 136215582
2-[[(1-Benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol
CID 45171931
2,6-Difluoro-4-[2-(methylamino)-4-(4-methylphenyl)pyrimidin-5-yl]phenol
CID 122186119
2,6-Difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
CID 122186120
2,6-Difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
CID 122186121
4-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenol
CID 129010750
4-(4-(3-(Methylamino)phenyl)pyrimidin-2-ylamino)phenol
CID 11500264
2-[2-[4-[[4-(2-Hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]butylamino]-5-methylpyrimidin-4-yl]phenol
CID 334262
4-(2-{[4-(2,6-Dimethylpyridin-3-YL)pyrimidin-2-YL]amino}-1-hydroxyethyl)phenol
CID 56874558
[4-[[4-[4-[3-(Trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
CID 155516037
[4-[[4-[4-(3-Methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
CID 155518193
3-(2-methylpyrimidin-4-yl)-5-[2-[(2R)-piperidin-2-yl]ethyl]phenol
CID 95402818

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 58603534) is N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is CS(=O)(=O)N(Cc1cc(-c2ccnc(NCCc3ccc(O)c(F)c3)n2)ccc1F)C1CCNCC1.
What is the InChIKey of N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is BSEZAEFELIAMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O3S/c1-36(34,35)32(20-7-10-28-11-8-20)16-19-15-18(3-4-21(19)26)23-9-13-30-25(31-23)29-12-6-17-2-5-24(33)22(27)14-17/h2-5,9,13-15,20,28,33H,6-8,10-12,16H2,1H3,(H,29,30,31).
What are the key properties of N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 517.60 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 58603534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).