N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

C26H27F3N8O — CID 172626565

IUPACN-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CC[C@@H](N)[C@H](C)C3)c(-c3cnn(C(F)F)c3)cn2)n1
InChIInChI=1S/C26H27F3N8O/c1-15-13-36(9-7-19(15)30)20-10-23(32-12-17(20)16-11-33-37(14-16)26(28)29)34-22-6-8-31-25(35-22)24-18(27)4-3-5-21(24)38-2/h3-6,8,10-12,14-15,19,26H,7,9,13,30H2,1-2H3,(H,31,32,34,35)/t15-,19-/m1/s1
InChIKeyUKMHLBNWPWUXBL-DNVCBOLYSA-N
MW524.55 g/mol
LogP4.86
Rot. Bonds7

About N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (PubChem CID 172626565) has the molecular formula C26H27F3N8O and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
PubChem CID172626565
Molecular FormulaC26H27F3N8O
Molecular Weight524.55 g/mol
Exact Mass524.23
IUPAC NameN-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CC[C@@H](N)[C@H](C)C3)c(-c3cnn(C(F)F)c3)cn2)n1
InChIInChI=1S/C26H27F3N8O/c1-15-13-36(9-7-19(15)30)20-10-23(32-12-17(20)16-11-33-37(14-16)26(28)29)34-22-6-8-31-25(35-22)24-18(27)4-3-5-21(24)38-2/h3-6,8,10-12,14-15,19,26H,7,9,13,30H2,1-2H3,(H,31,32,34,35)/t15-,19-/m1/s1
InChIKeyUKMHLBNWPWUXBL-DNVCBOLYSA-N
XLogP4.86
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (CID 172626565) is N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is COc1cccc(F)c1-c1nccc(Nc2cc(N3CC[C@@H](N)[C@H](C)C3)c(-c3cnn(C(F)F)c3)cn2)n1.
What is the InChIKey of N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is UKMHLBNWPWUXBL-DNVCBOLYSA-N. The full InChI is InChI=1S/C26H27F3N8O/c1-15-13-36(9-7-19(15)30)20-10-23(32-12-17(20)16-11-33-37(14-16)26(28)29)34-22-6-8-31-25(35-22)24-18(27)4-3-5-21(24)38-2/h3-6,8,10-12,14-15,19,26H,7,9,13,30H2,1-2H3,(H,31,32,34,35)/t15-,19-/m1/s1.
What are the key properties of N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 524.55 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 172626565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).