N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine

C38H47N7O3 — CID 145275137

About N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine

N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine (PubChem CID 145275137) has the molecular formula C38H47N7O3 and a molecular weight of 649.84 g/mol. Its IUPAC name is N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine.

Molecular Properties

• Compound Name: N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine
• PubChem CID: 145275137
• Molecular Formula: C38H47N7O3
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.37
• IUPAC Name: N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine
• SMILES: C/C=N/C.C=CC/C=C\C.[H]/N=C(\c1ccc(CNC(=O)c2c(OC)ccc3ccccc23)cc1)c1c(N)ncnc1NC1CCC(O)C1
• InChI: InChI=1S/C29H30N6O3.C6H10.C3H7N/c1-38-23-13-10-18-4-2-3-5-22(18)24(23)29(37)32-15-17-6-8-19(9-7-17)26(30)25-27(31)33-16-34-28(25)35-20-11-12-21(36)14-20;1-3-5-6-4-2;1-3-4-2/h2-10,13,16,20-21,30,36H,11-12,14-15H2,1H3,(H,32,37)(H3,31,33,34,35);3-4,6H,1,5H2,2H3;3H,1-2H3/b30-26+;6-4-;4-3+
• InChIKey: DEETWTFCILRNGU-XDFCDJHMSA-N
• XLogP: 6.74
• TPSA: 158.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine?

The IUPAC name of N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine (CID 145275137) is N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine.

What is the SMILES notation for N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine?

The canonical SMILES for N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine is C/C=N/C.C=CC/C=C\C.[H]/N=C(\c1ccc(CNC(=O)c2c(OC)ccc3ccccc23)cc1)c1c(N)ncnc1NC1CCC(O)C1.

What is the InChIKey of N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine?

The InChIKey is DEETWTFCILRNGU-XDFCDJHMSA-N. The full InChI is InChI=1S/C29H30N6O3.C6H10.C3H7N/c1-38-23-13-10-18-4-2-3-5-22(18)24(23)29(37)32-15-17-6-8-19(9-7-17)26(30)25-27(31)33-16-34-28(25)35-20-11-12-21(36)14-20;1-3-5-6-4-2;1-3-4-2/h2-10,13,16,20-21,30,36H,11-12,14-15H2,1H3,(H,32,37)(H3,31,33,34,35);3-4,6H,1,5H2,2H3;3H,1-2H3/b30-26+;6-4-;4-3+.

What are the key properties of N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine?

N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine has a molecular weight of 649.84 g/mol, XLogP of 6.74, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine is sourced from PubChem (CID 145275137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).