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

C25H30FN5O3S — CID 58603378

IUPACN-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(F)c3)n2)c1)C1CCNCC1
InChIInChI=1S/C25H30FN5O3S/c1-35(33,34)31(21-8-11-27-12-9-21)17-19-3-2-4-20(15-19)23-10-14-29-25(30-23)28-13-7-18-5-6-24(32)22(26)16-18/h2-6,10,14-16,21,27,32H,7-9,11-13,17H2,1H3,(H,28,29,30)
InChIKeyHRSCNJFFHKKGBE-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.16
Rot. Bonds9

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

N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 58603378) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
PubChem CID58603378
Molecular FormulaC25H30FN5O3S
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC NameN-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(F)c3)n2)c1)C1CCNCC1
InChIInChI=1S/C25H30FN5O3S/c1-35(33,34)31(21-8-11-27-12-9-21)17-19-3-2-4-20(15-19)23-10-14-29-25(30-23)28-13-7-18-5-6-24(32)22(26)16-18/h2-6,10,14-16,21,27,32H,7-9,11-13,17H2,1H3,(H,28,29,30)
InChIKeyHRSCNJFFHKKGBE-UHFFFAOYSA-N
XLogP3.16
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452183
4-[4-(4-Fluorophenyl)-2-pyrimidinyl]benzenol
CID 1479911
US9518052, Example 138
CID 136215561
2-[[(1-Benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol
CID 45171931
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
US9518052, Example 132
CID 136215546
US9518052, Example 155
CID 136215584
4-(4-(3-(Methylamino)phenyl)pyrimidin-2-ylamino)phenol
CID 11500264
4-[[2-(Butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 117849652
2-[2-[4-[[4-(2-Hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]butylamino]-5-methylpyrimidin-4-yl]phenol
CID 334262

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 58603378) is N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is CS(=O)(=O)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(F)c3)n2)c1)C1CCNCC1.
What is the InChIKey of N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is HRSCNJFFHKKGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-35(33,34)31(21-8-11-27-12-9-21)17-19-3-2-4-20(15-19)23-10-14-29-25(30-23)28-13-7-18-5-6-24(32)22(26)16-18/h2-6,10,14-16,21,27,32H,7-9,11-13,17H2,1H3,(H,28,29,30).
What are the key properties of N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 499.61 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 58603378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).