2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride

C31H33Cl2F2N7O2 — CID 162718588

About 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride

2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride (PubChem CID 162718588) has the molecular formula C31H33Cl2F2N7O2 and a molecular weight of 644.55 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride
• PubChem CID: 162718588
• Molecular Formula: C31H33Cl2F2N7O2
• Molecular Weight: 644.55 g/mol
• Exact Mass: 643.20
• IUPAC Name: 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3(N)CCC3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.Cl
• InChI: InChI=1S/C31H32ClF2N7O2.ClH/c1-19(33)29(42)41-15-14-40(16-21(41)8-12-35)28-22-9-13-39(25-5-2-4-20-6-7-23(34)27(32)26(20)25)17-24(22)37-30(38-28)43-18-31(36)10-3-11-31;/h2,4-7,21H,1,3,8-11,13-18,36H2;1H/t21-;/m0./s1
• InChIKey: MYWMVWQZNTWTER-BOXHHOBZSA-N
• XLogP: 5.08
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride?

The IUPAC name of 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride (CID 162718588) is 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride.

What is the SMILES notation for 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride?

The canonical SMILES for 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride is C=C(F)C(=O)N1CCN(c2nc(OCC3(N)CCC3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.Cl.

What is the InChIKey of 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride?

The InChIKey is MYWMVWQZNTWTER-BOXHHOBZSA-N. The full InChI is InChI=1S/C31H32ClF2N7O2.ClH/c1-19(33)29(42)41-15-14-40(16-21(41)8-12-35)28-22-9-13-39(25-5-2-4-20-6-7-23(34)27(32)26(20)25)17-24(22)37-30(38-28)43-18-31(36)10-3-11-31;/h2,4-7,21H,1,3,8-11,13-18,36H2;1H/t21-;/m0./s1.

What are the key properties of 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride?

2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride has a molecular weight of 644.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride is sourced from PubChem (CID 162718588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).