2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H35N9O2 — CID 163690803

About 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163690803) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163690803
• Molecular Formula: C30H35N9O2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.29
• IUPAC Name: 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nncc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C30H35N9O2/c1-3-27(40)39-16-15-38(18-22(39)10-12-31)28-25-11-14-37(29-24-9-5-4-7-21(24)17-32-35-29)19-26(25)33-30(34-28)41-20-23-8-6-13-36(23)2/h3-5,7,9,17,22-23H,1,6,8,10-11,13-16,18-20H2,2H3/t22?,23-/m0/s1
• InChIKey: HAALBCKFGNRGNX-WCSIJFPASA-N
• XLogP: 2.57
• TPSA: 114.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163690803) is 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nncc4ccccc24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is HAALBCKFGNRGNX-WCSIJFPASA-N. The full InChI is InChI=1S/C30H35N9O2/c1-3-27(40)39-16-15-38(18-22(39)10-12-31)28-25-11-14-37(29-24-9-5-4-7-21(24)17-32-35-29)19-26(25)33-30(34-28)41-20-23-8-6-13-36(23)2/h3-5,7,9,17,22-23H,1,6,8,10-11,13-16,18-20H2,2H3/t22?,23-/m0/s1.

What are the key properties of 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 553.67 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163690803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).