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

C29H31F3N8O — CID 172626724

IUPACN-[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
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(CC4CC(F)(F)C4)c3)cn2)n1
InChIInChI=1S/C29H31F3N8O/c1-41-24-6-2-5-22(30)27(24)28-34-8-7-25(38-28)37-26-10-23(39-9-3-4-20(33)17-39)21(14-35-26)19-13-36-40(16-19)15-18-11-29(31,32)12-18/h2,5-8,10,13-14,16,18,20H,3-4,9,11-12,15,17,33H2,1H3,(H,34,35,37,38)/t20-/m0/s1
InChIKeyNHUHRMRHGVBFNG-FQEVSTJZSA-N
MW564.62 g/mol
LogP5.27
Rot. Bonds8

About 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

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 (PubChem CID 172626724) has the molecular formula C29H31F3N8O and a molecular weight of 564.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID172626724
Molecular FormulaC29H31F3N8O
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC NameN-[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
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(CC4CC(F)(F)C4)c3)cn2)n1
InChIInChI=1S/C29H31F3N8O/c1-41-24-6-2-5-22(30)27(24)28-34-8-7-25(38-28)37-26-10-23(39-9-3-4-20(33)17-39)21(14-35-26)19-13-36-40(16-19)15-18-11-29(31,32)12-18/h2,5-8,10,13-14,16,18,20H,3-4,9,11-12,15,17,33H2,1H3,(H,34,35,37,38)/t20-/m0/s1
InChIKeyNHUHRMRHGVBFNG-FQEVSTJZSA-N
XLogP5.27
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555167
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine
CID 155817683
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
US9765058, Example 2-2-10
CID 86580572
6-(1-isobutyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781216
6-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781217
6-(1-(pyridin-3-ylmethyl)-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781218
4-(2-(6-methoxypyridin-3-ylamino)-5-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
CID 49785518
(3S)-1-[3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine
CID 66598093

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(CC4CC(F)(F)C4)c3)cn2)n1.
What is the InChIKey of 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?
The InChIKey is NHUHRMRHGVBFNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31F3N8O/c1-41-24-6-2-5-22(30)27(24)28-34-8-7-25(38-28)37-26-10-23(39-9-3-4-20(33)17-39)21(14-35-26)19-13-36-40(16-19)15-18-11-29(31,32)12-18/h2,5-8,10,13-14,16,18,20H,3-4,9,11-12,15,17,33H2,1H3,(H,34,35,37,38)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 564.62 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172626724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).