N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine

C25H23F5N8O — CID 172626843

IUPACN-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(F)cc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C25H23F5N8O/c1-39-20-8-15(26)7-18(27)23(20)24-32-5-4-21(36-24)35-22-9-19(37-6-2-3-16(31)13-37)17(11-33-22)14-10-34-38(12-14)25(28,29)30/h4-5,7-12,16H,2-3,6,13,31H2,1H3,(H,32,33,35,36)/t16-/m0/s1
InChIKeyWZNMBPGYXDQTTI-INIZCTEOSA-N
MW546.50 g/mol
LogP4.84
Rot. Bonds6

About N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine (PubChem CID 172626843) has the molecular formula C25H23F5N8O and a molecular weight of 546.50 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine
PubChem CID172626843
Molecular FormulaC25H23F5N8O
Molecular Weight546.50 g/mol
Exact Mass546.19
IUPAC NameN-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(F)cc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C25H23F5N8O/c1-39-20-8-15(26)7-18(27)23(20)24-32-5-4-21(36-24)35-22-9-19(37-6-2-3-16(31)13-37)17(11-33-22)14-10-34-38(12-14)25(28,29)30/h4-5,7-12,16H,2-3,6,13,31H2,1H3,(H,32,33,35,36)/t16-/m0/s1
InChIKeyWZNMBPGYXDQTTI-INIZCTEOSA-N
XLogP4.84
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine (CID 172626843) is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine is COc1cc(F)cc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(C(F)(F)F)c3)cn2)n1.
What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is WZNMBPGYXDQTTI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23F5N8O/c1-39-20-8-15(26)7-18(27)23(20)24-32-5-4-21(36-24)35-22-9-19(37-6-2-3-16(31)13-37)17(11-33-22)14-10-34-38(12-14)25(28,29)30/h4-5,7-12,16H,2-3,6,13,31H2,1H3,(H,32,33,35,36)/t16-/m0/s1.
What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine?
N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 546.50 g/mol, XLogP of 4.84, 6 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-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 172626843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).