2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine

C31H44N10O — CID 156747803

About 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine

2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine (PubChem CID 156747803) has the molecular formula C31H44N10O and a molecular weight of 572.76 g/mol. Its IUPAC name is 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
• PubChem CID: 156747803
• Molecular Formula: C31H44N10O
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.37
• IUPAC Name: 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
• SMILES: CN1CCCC1.[H]/N=C/c1c(N)ccc(C)c1N1CCc2c(nc(OC)nc2N2CCN(C(=C)C3CN3)C(CC#N)C2)C1
• InChI: InChI=1S/C26H33N9O.C5H11N/c1-16-4-5-21(29)20(12-28)24(16)33-9-7-19-23(15-33)31-26(36-3)32-25(19)34-10-11-35(17(2)22-13-30-22)18(14-34)6-8-27;1-6-4-2-3-5-6/h4-5,12,18,22,28,30H,2,6-7,9-11,13-15,29H2,1,3H3;2-5H2,1H3/b28-12+
• InChIKey: PUCWQLZBQAMZHG-ZAJJSZMNSA-N
• XLogP: 2.54
• TPSA: 143.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The IUPAC name of 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine (CID 156747803) is 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine.

What is the SMILES notation for 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The canonical SMILES for 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine is CN1CCCC1.[H]/N=C/c1c(N)ccc(C)c1N1CCc2c(nc(OC)nc2N2CCN(C(=C)C3CN3)C(CC#N)C2)C1.

What is the InChIKey of 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The InChIKey is PUCWQLZBQAMZHG-ZAJJSZMNSA-N. The full InChI is InChI=1S/C26H33N9O.C5H11N/c1-16-4-5-21(29)20(12-28)24(16)33-9-7-19-23(15-33)31-26(36-3)32-25(19)34-10-11-35(17(2)22-13-30-22)18(14-34)6-8-27;1-6-4-2-3-5-6/h4-5,12,18,22,28,30H,2,6-7,9-11,13-15,29H2,1,3H3;2-5H2,1H3/b28-12+;.

What are the key properties of 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine?

2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine has a molecular weight of 572.76 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[1-(aziridin-2-yl)ethenyl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine is sourced from PubChem (CID 156747803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).