N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride

C25H25ClF4N8O — CID 172626401

IUPACN-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3C[C@@H](N)C[C@H](F)C3)c(-c3cnn(C(F)F)c3)cn2)n1.Cl
InChIInChI=1S/C25H24F4N8O.ClH/c1-38-20-4-2-3-18(27)23(20)24-31-6-5-21(35-24)34-22-8-19(36-12-15(26)7-16(30)13-36)17(10-32-22)14-9-33-37(11-14)25(28)29;/h2-6,8-11,15-16,25H,7,12-13,30H2,1H3,(H,31,32,34,35);1H/t15-,16-;/m0./s1
InChIKeyXZUKOYFJKJPPKF-MOGJOVFKSA-N
MW564.98 g/mol
LogP4.99
Rot. Bonds7

About N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride

N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride (PubChem CID 172626401) has the molecular formula C25H25ClF4N8O and a molecular weight of 564.98 g/mol. Its IUPAC name is N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
PubChem CID172626401
Molecular FormulaC25H25ClF4N8O
Molecular Weight564.98 g/mol
Exact Mass564.18
IUPAC NameN-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3C[C@@H](N)C[C@H](F)C3)c(-c3cnn(C(F)F)c3)cn2)n1.Cl
InChIInChI=1S/C25H24F4N8O.ClH/c1-38-20-4-2-3-18(27)23(20)24-31-6-5-21(35-24)34-22-8-19(36-12-15(26)7-16(30)13-36)17(10-32-22)14-9-33-37(11-14)25(28)29;/h2-6,8-11,15-16,25H,7,12-13,30H2,1H3,(H,31,32,34,35);1H/t15-,16-;/m0./s1
InChIKeyXZUKOYFJKJPPKF-MOGJOVFKSA-N
XLogP4.99
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.98
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride (CID 172626401) is N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride is COc1cccc(F)c1-c1nccc(Nc2cc(N3C[C@@H](N)C[C@H](F)C3)c(-c3cnn(C(F)F)c3)cn2)n1.Cl.
What is the InChIKey of N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?
The InChIKey is XZUKOYFJKJPPKF-MOGJOVFKSA-N. The full InChI is InChI=1S/C25H24F4N8O.ClH/c1-38-20-4-2-3-18(27)23(20)24-31-6-5-21(35-24)34-22-8-19(36-12-15(26)7-16(30)13-36)17(10-32-22)14-9-33-37(11-14)25(28)29;/h2-6,8-11,15-16,25H,7,12-13,30H2,1H3,(H,31,32,34,35);1H/t15-,16-;/m0./s1.
What are the key properties of N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?
N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride has a molecular weight of 564.98 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 172626401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).