N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

C29H35FN8O2 — CID 172626302

About N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (PubChem CID 172626302) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
• PubChem CID: 172626302
• Molecular Formula: C29H35FN8O2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.29
• IUPAC Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
• SMILES: COCC(C)(C)n1cc(-c2cnc(Nc3ccnc(-c4c(F)cccc4OC)n3)cc2N2CCC[C@H](N)C2)cn1
• InChI: InChI=1S/C29H35FN8O2/c1-29(2,18-39-3)38-16-19(14-34-38)21-15-33-26(13-23(21)37-12-6-7-20(31)17-37)35-25-10-11-32-28(36-25)27-22(30)8-5-9-24(27)40-4/h5,8-11,13-16,20H,6-7,12,17-18,31H2,1-4H3,(H,32,33,35,36)/t20-/m0/s1
• InChIKey: HIMBZKHSLVBPFP-FQEVSTJZSA-N
• XLogP: 4.60
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)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-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (CID 172626302) is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)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-(1-methoxy-2-methylpropan-2-yl)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-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is COCC(C)(C)n1cc(-c2cnc(Nc3ccnc(-c4c(F)cccc4OC)n3)cc2N2CCC[C@H](N)C2)cn1.

What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

The InChIKey is HIMBZKHSLVBPFP-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H35FN8O2/c1-29(2,18-39-3)38-16-19(14-34-38)21-15-33-26(13-23(21)37-12-6-7-20(31)17-37)35-25-10-11-32-28(36-25)27-22(30)8-5-9-24(27)40-4/h5,8-11,13-16,20H,6-7,12,17-18,31H2,1-4H3,(H,32,33,35,36)/t20-/m0/s1.

What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 546.65 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 172626302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).