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

C29H32ClF2N7O — CID 172626609

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

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[3-(dimethylamino)-4-fluorophenyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride (PubChem CID 172626609) has the molecular formula C29H32ClF2N7O and a molecular weight of 568.07 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[3-(dimethylamino)-4-fluorophenyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[3-(dimethylamino)-4-fluorophenyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
• PubChem CID: 172626609
• Molecular Formula: C29H32ClF2N7O
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.23
• IUPAC Name: N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[3-(dimethylamino)-4-fluorophenyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
• SMILES: COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(F)c(N(C)C)c3)cn2)n1.Cl
• InChI: InChI=1S/C29H31F2N7O.ClH/c1-37(2)24-14-18(9-10-21(24)30)20-16-34-27(15-23(20)38-13-5-6-19(32)17-38)35-26-11-12-33-29(36-26)28-22(31)7-4-8-25(28)39-3;/h4,7-12,14-16,19H,5-6,13,17,32H2,1-3H3,(H,33,34,35,36);1H/t19-;/m0./s1
• InChIKey: CTCXEUCWMWBTMM-FYZYNONXSA-N
• XLogP: 5.65
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[3-(dimethylamino)-4-fluorophenyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?

The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[3-(dimethylamino)-4-fluorophenyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride (CID 172626609) is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[3-(dimethylamino)-4-fluorophenyl]-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-[3-(dimethylamino)-4-fluorophenyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?

The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[3-(dimethylamino)-4-fluorophenyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(F)c(N(C)C)c3)cn2)n1.Cl.

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

The InChIKey is CTCXEUCWMWBTMM-FYZYNONXSA-N. The full InChI is InChI=1S/C29H31F2N7O.ClH/c1-37(2)24-14-18(9-10-21(24)30)20-16-34-27(15-23(20)38-13-5-6-19(32)17-38)35-26-11-12-33-29(36-26)28-22(31)7-4-8-25(28)39-3;/h4,7-12,14-16,19H,5-6,13,17,32H2,1-3H3,(H,33,34,35,36);1H/t19-;/m0./s1.

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

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[3-(dimethylamino)-4-fluorophenyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride has a molecular weight of 568.07 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[3-(dimethylamino)-4-fluorophenyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 172626609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).