2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile

C32H34ClFN8 — CID 154644509

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile (PubChem CID 154644509) has the molecular formula C32H34ClFN8 and a molecular weight of 585.13 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile
• PubChem CID: 154644509
• Molecular Formula: C32H34ClFN8
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.26
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile
• SMILES: CN1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@@H]1CC#N
• InChI: InChI=1S/C32H34ClFN8/c1-40-16-17-42(19-23(40)10-13-35)31-25-18-36-29(24-6-2-4-20-5-3-7-26(33)27(20)24)28(34)30(25)38-32(39-31)37-21-11-14-41(15-12-21)22-8-9-22/h2-7,18,21-23H,8-12,14-17,19H2,1H3,(H,37,38,39)/t23-/m0/s1
• InChIKey: KRJMGXBEKSPFCA-QHCPKHFHSA-N
• XLogP: 5.71
• TPSA: 84.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile (CID 154644509) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile is CN1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile?

The InChIKey is KRJMGXBEKSPFCA-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H34ClFN8/c1-40-16-17-42(19-23(40)10-13-35)31-25-18-36-29(24-6-2-4-20-5-3-7-26(33)27(20)24)28(34)30(25)38-32(39-31)37-21-11-14-41(15-12-21)22-8-9-22/h2-7,18,21-23H,8-12,14-17,19H2,1H3,(H,37,38,39)/t23-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile has a molecular weight of 585.13 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 154644509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).