(3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol

C24H24FN7O2 — CID 171517422

IUPAC(3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol
SMILESCOc1cccc(F)c1-c1nccc(-c2cnn(-c3cccc(N4C[C@H](O)C[C@H]4CN)n3)c2)n1
InChIInChI=1S/C24H24FN7O2/c1-34-20-5-2-4-18(25)23(20)24-27-9-8-19(29-24)15-12-28-32(13-15)22-7-3-6-21(30-22)31-14-17(33)10-16(31)11-26/h2-9,12-13,16-17,33H,10-11,14,26H2,1H3/t16-,17+/m0/s1
InChIKeyDJYHKGFOQJGSBL-DLBZAZTESA-N
MW461.50 g/mol
LogP2.44
Rot. Bonds6

About (3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol

(3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 171517422) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is (3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol
PubChem CID171517422
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name(3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol
SMILESCOc1cccc(F)c1-c1nccc(-c2cnn(-c3cccc(N4C[C@H](O)C[C@H]4CN)n3)c2)n1
InChIInChI=1S/C24H24FN7O2/c1-34-20-5-2-4-18(25)23(20)24-27-9-8-19(29-24)15-12-28-32(13-15)22-7-3-6-21(30-22)31-14-17(33)10-16(31)11-26/h2-9,12-13,16-17,33H,10-11,14,26H2,1H3/t16-,17+/m0/s1
InChIKeyDJYHKGFOQJGSBL-DLBZAZTESA-N
XLogP2.44
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(1R)-1-cyclopropyl-2-[[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]oxy]ethanamine
CID 171517345
2-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine
CID 171517471
2-(2-methoxy-6-methylphenyl)-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidine
CID 171517360
6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 171517285
[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-iodophosphane
CID 171517474
2-(2,6-difluorophenyl)-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-4-yl]pyrimidine
CID 171517462
2-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 171517278
5-(aminomethyl)-1-pyridin-2-ylpyrrolidin-3-ol
CID 130855888
N-[5-fluoro-2-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445980
4-[1-[6-[(1,5-dimethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]pyrazol-4-yl]-2-(2-fluoro-6-methoxyphenyl)benzonitrile
CID 171517305
N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
CID 172626724
2-[4-(2-fluoro-3-methoxyphenyl)pyrazol-1-yl]pyridine
CID 167984117

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol (CID 171517422) is (3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol is COc1cccc(F)c1-c1nccc(-c2cnn(-c3cccc(N4C[C@H](O)C[C@H]4CN)n3)c2)n1.
What is the InChIKey of (3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is DJYHKGFOQJGSBL-DLBZAZTESA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-34-20-5-2-4-18(25)23(20)24-27-9-8-19(29-24)15-12-28-32(13-15)22-7-3-6-21(30-22)31-14-17(33)10-16(31)11-26/h2-9,12-13,16-17,33H,10-11,14,26H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol?
(3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 461.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(aminomethyl)-1-[6-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 171517422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).