(3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol

C25H27N7O2 — CID 168922820

IUPAC(3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol
SMILESCOc1c(Nc2ccncc2)nc(N2CCC[C@H](O)C2)nc1-c1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C25H27N7O2/c1-31-14-10-21(30-31)17-5-3-6-18(15-17)22-23(34-2)24(27-19-8-11-26-12-9-19)29-25(28-22)32-13-4-7-20(33)16-32/h3,5-6,8-12,14-15,20,33H,4,7,13,16H2,1-2H3,(H,26,27,28,29)/t20-/m0/s1
InChIKeyKVDXRGNMRBABGX-FQEVSTJZSA-N
MW457.54 g/mol
LogP3.65
Rot. Bonds6

About (3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol

(3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol (PubChem CID 168922820) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is (3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol
PubChem CID168922820
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name(3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol
SMILESCOc1c(Nc2ccncc2)nc(N2CCC[C@H](O)C2)nc1-c1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C25H27N7O2/c1-31-14-10-21(30-31)17-5-3-6-18(15-17)22-23(34-2)24(27-19-8-11-26-12-9-19)29-25(28-22)32-13-4-7-20(33)16-32/h3,5-6,8-12,14-15,20,33H,4,7,13,16H2,1-2H3,(H,26,27,28,29)/t20-/m0/s1
InChIKeyKVDXRGNMRBABGX-FQEVSTJZSA-N
XLogP3.65
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol with MolForge

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Related Compounds

2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine
CID 168922946
1-[3-[5-methoxy-2-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]phenyl]piperidin-4-ol
CID 168923052
2-[3-(1-cyclopentylpyrazol-3-yl)phenyl]-3-methoxypyrazine
CID 29152748
3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid
CID 77084816
2,6-dichloro-N-[2-[[2-[(3R)-3-hydroxypiperidin-1-yl]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 68673464
1-[4-[3-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 155667013
(3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol
CID 95205893
1-(2-pyridin-4-ylquinazolin-4-yl)piperidin-3-ol
CID 11415528
6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 168923080
(3S)-1-[4-[[6-(5H-cyclopenta[b]pyridin-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methoxyphenyl]piperidin-3-ol
CID 153240462
(3R)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolidin-3-ol
CID 103696650
1-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]piperidin-3-ol
CID 169231046

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol (CID 168922820) is (3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol is COc1c(Nc2ccncc2)nc(N2CCC[C@H](O)C2)nc1-c1cccc(-c2ccn(C)n2)c1.
What is the InChIKey of (3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol?
The InChIKey is KVDXRGNMRBABGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-31-14-10-21(30-31)17-5-3-6-18(15-17)22-23(34-2)24(27-19-8-11-26-12-9-19)29-25(28-22)32-13-4-7-20(33)16-32/h3,5-6,8-12,14-15,20,33H,4,7,13,16H2,1-2H3,(H,26,27,28,29)/t20-/m0/s1.
What are the key properties of (3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol?
(3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol has a molecular weight of 457.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-methoxy-4-[3-(1-methylpyrazol-3-yl)phenyl]-6-(pyridin-4-ylamino)pyrimidin-2-yl]piperidin-3-ol is sourced from PubChem (CID 168922820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).