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

C30H40N10O2 — CID 166818575

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

2-[(2S)-4-[7-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166818575) has the molecular formula C30H40N10O2 and a molecular weight of 572.72 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166818575
• Molecular Formula: C30H40N10O2
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.33
• IUPAC Name: 2-[(2S)-4-[7-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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(c2ncnc4c2N(C)CCC4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H40N10O2/c1-4-26(41)40-16-15-39(17-21(40)9-11-31)28-23-10-14-38(29-27-24(32-20-33-29)8-6-13-37(27)3)18-25(23)34-30(35-28)42-19-22-7-5-12-36(22)2/h4,20-22H,1,5-10,12-19H2,2-3H3/t21-,22-/m0/s1
• InChIKey: WBEFJLJMRZHGLD-VXKWHMMOSA-N
• XLogP: 1.80
• TPSA: 117.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-[(2S)-4-[7-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166818575) is 2-[(2S)-4-[7-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[(2S)-4-[7-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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(c2ncnc4c2N(C)CCC4)C3)C[C@@H]1CC#N.

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

The InChIKey is WBEFJLJMRZHGLD-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H40N10O2/c1-4-26(41)40-16-15-39(17-21(40)9-11-31)28-23-10-14-38(29-27-24(32-20-33-29)8-6-13-37(27)3)18-25(23)34-30(35-28)42-19-22-7-5-12-36(22)2/h4,20-22H,1,5-10,12-19H2,2-3H3/t21-,22-/m0/s1.

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

2-[(2S)-4-[7-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 572.72 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).