N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride

C29H32ClFN8O2 — CID 172626513

About N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride (PubChem CID 172626513) has the molecular formula C29H32ClFN8O2 and a molecular weight of 579.08 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
• PubChem CID: 172626513
• Molecular Formula: C29H32ClFN8O2
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.23
• IUPAC Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
• SMILES: COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnc4c(c3)OCCN4C)cn2)n1.Cl
• InChI: InChI=1S/C29H31FN8O2.ClH/c1-37-11-12-40-24-13-18(15-34-29(24)37)20-16-33-26(14-22(20)38-10-4-5-19(31)17-38)35-25-8-9-32-28(36-25)27-21(30)6-3-7-23(27)39-2;/h3,6-9,13-16,19H,4-5,10-12,17,31H2,1-2H3,(H,32,33,35,36);1H/t19-;/m0./s1
• InChIKey: UIZBQSHKBWEWKE-FYZYNONXSA-N
• XLogP: 4.67
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	4.67
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-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?

The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride (CID 172626513) is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?

The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnc4c(c3)OCCN4C)cn2)n1.Cl.

What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?

The InChIKey is UIZBQSHKBWEWKE-FYZYNONXSA-N. The full InChI is InChI=1S/C29H31FN8O2.ClH/c1-37-11-12-40-24-13-18(15-34-29(24)37)20-16-33-26(14-22(20)38-10-4-5-19(31)17-38)35-25-8-9-32-28(36-25)27-21(30)6-3-7-23(27)39-2;/h3,6-9,13-16,19H,4-5,10-12,17,31H2,1-2H3,(H,32,33,35,36);1H/t19-;/m0./s1.

What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride has a molecular weight of 579.08 g/mol, XLogP of 4.67, 6 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-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 172626513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).