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

C30H35FN8O2 — CID 172626380

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

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (PubChem CID 172626380) has the molecular formula C30H35FN8O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
• PubChem CID: 172626380
• Molecular Formula: C30H35FN8O2
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.29
• IUPAC Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
• SMILES: COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(OCCN(C)C)nc3)cn2)n1
• InChI: InChI=1S/C30H35FN8O2/c1-38(2)14-15-41-28-10-9-20(17-35-28)22-18-34-27(16-24(22)39-13-5-6-21(32)19-39)36-26-11-12-33-30(37-26)29-23(31)7-4-8-25(29)40-3/h4,7-12,16-18,21H,5-6,13-15,19,32H2,1-3H3,(H,33,34,36,37)/t21-/m0/s1
• InChIKey: HEZLIYNFBHQNAO-NRFANRHFSA-N
• XLogP: 4.36
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.36
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-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (CID 172626380) is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.

What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?

The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(OCCN(C)C)nc3)cn2)n1.

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

The InChIKey is HEZLIYNFBHQNAO-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35FN8O2/c1-38(2)14-15-41-28-10-9-20(17-35-28)22-18-34-27(16-24(22)39-13-5-6-21(32)19-39)36-26-11-12-33-30(37-26)29-23(31)7-4-8-25(29)40-3/h4,7-12,16-18,21H,5-6,13-15,19,32H2,1-3H3,(H,33,34,36,37)/t21-/m0/s1.

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

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 558.66 g/mol, XLogP of 4.36, 10 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-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 172626380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).