[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride

C32H36ClFN8O2 — CID 172626599

About [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride

[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 172626599) has the molecular formula C32H36ClFN8O2 and a molecular weight of 619.15 g/mol. Its IUPAC name is [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

• Compound Name: [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride
• PubChem CID: 172626599
• Molecular Formula: C32H36ClFN8O2
• Molecular Weight: 619.15 g/mol
• Exact Mass: 618.26
• IUPAC Name: [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride
• SMILES: COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(C(=O)N4CCNCC4)cc3)cn2)n1.Cl
• InChI: InChI=1S/C32H35FN8O2.ClH/c1-43-27-6-2-5-25(33)30(27)31-36-12-11-28(39-31)38-29-18-26(41-15-3-4-23(34)20-41)24(19-37-29)21-7-9-22(10-8-21)32(42)40-16-13-35-14-17-40;/h2,5-12,18-19,23,35H,3-4,13-17,20,34H2,1H3,(H,36,37,38,39);1H/t23-;/m0./s1
• InChIKey: PYIZVRAKBZMBLJ-BQAIUKQQSA-N
• XLogP: 4.49
• TPSA: 121.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.15
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride?

The IUPAC name of [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride (CID 172626599) is [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride.

What is the SMILES notation for [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride?

The canonical SMILES for [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3ccc(C(=O)N4CCNCC4)cc3)cn2)n1.Cl.

What is the InChIKey of [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride?

The InChIKey is PYIZVRAKBZMBLJ-BQAIUKQQSA-N. The full InChI is InChI=1S/C32H35FN8O2.ClH/c1-43-27-6-2-5-25(33)30(27)31-36-12-11-28(39-31)38-29-18-26(41-15-3-4-23(34)20-41)24(19-37-29)21-7-9-22(10-8-21)32(42)40-16-13-35-14-17-40;/h2,5-12,18-19,23,35H,3-4,13-17,20,34H2,1H3,(H,36,37,38,39);1H/t23-;/m0./s1.

What are the key properties of [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride?

[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 619.15 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 172626599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).