5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine

C27H35N9O — CID 91417123

About 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine

5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine (PubChem CID 91417123) has the molecular formula C27H35N9O and a molecular weight of 501.64 g/mol. Its IUPAC name is 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine
• PubChem CID: 91417123
• Molecular Formula: C27H35N9O
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.30
• IUPAC Name: 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine
• SMILES: [H]/N=C/C(/C=N/[H])/C(=N\[H])c1c(N)ncnc1NCc1cc2cccc(C)c2c(OC2CCN(C(C)C)CC2)n1
• InChI: InChI=1S/C27H35N9O/c1-16(2)36-9-7-21(8-10-36)37-27-22-17(3)5-4-6-18(22)11-20(35-27)14-32-26-23(25(31)33-15-34-26)24(30)19(12-28)13-29/h4-6,11-13,15-16,19,21,28-30H,7-10,14H2,1-3H3,(H3,31,32,33,34)/b28-12+,29-13+,30-24+
• InChIKey: HQPLVBYKDDYLJN-CJJBULBMSA-N
• XLogP: 4.06
• TPSA: 160.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine?

The IUPAC name of 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine (CID 91417123) is 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine?

The canonical SMILES for 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine is [H]/N=C/C(/C=N/[H])/C(=N\[H])c1c(N)ncnc1NCc1cc2cccc(C)c2c(OC2CCN(C(C)C)CC2)n1.

What is the InChIKey of 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine?

The InChIKey is HQPLVBYKDDYLJN-CJJBULBMSA-N. The full InChI is InChI=1S/C27H35N9O/c1-16(2)36-9-7-21(8-10-36)37-27-22-17(3)5-4-6-18(22)11-20(35-27)14-32-26-23(25(31)33-15-34-26)24(30)19(12-28)13-29/h4-6,11-13,15-16,19,21,28-30H,7-10,14H2,1-3H3,(H3,31,32,33,34)/b28-12+,29-13+,30-24+.

What are the key properties of 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine?

5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine has a molecular weight of 501.64 g/mol, XLogP of 4.06, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 91417123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).