4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide

C35H50N8O3 — CID 11549087

About 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide

4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide (PubChem CID 11549087) has the molecular formula C35H50N8O3 and a molecular weight of 630.84 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
• PubChem CID: 11549087
• Molecular Formula: C35H50N8O3
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.40
• IUPAC Name: 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
• InChI: InChI=1S/C35H50N8O3/c1-23-34(45)40(2)30-21-36-35(39-32(30)43(23)28-6-4-5-7-28)38-29-15-10-25(20-31(29)46-3)33(44)37-26-11-13-27(14-12-26)42-18-16-41(17-19-42)22-24-8-9-24/h10,15,20-21,23-24,26-28H,4-9,11-14,16-19,22H2,1-3H3,(H,37,44)(H,36,38,39)/t23-,26?,27?/m1/s1
• InChIKey: BIESIHFGVXSPFZ-OMXGPXTPSA-N
• XLogP: 4.41
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide?

The IUPAC name of 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide (CID 11549087) is 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide is COc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C.

What is the InChIKey of 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide?

The InChIKey is BIESIHFGVXSPFZ-OMXGPXTPSA-N. The full InChI is InChI=1S/C35H50N8O3/c1-23-34(45)40(2)30-21-36-35(39-32(30)43(23)28-6-4-5-7-28)38-29-15-10-25(20-31(29)46-3)33(44)37-26-11-13-27(14-12-26)42-18-16-41(17-19-42)22-24-8-9-24/h10,15,20-21,23-24,26-28H,4-9,11-14,16-19,22H2,1-3H3,(H,37,44)(H,36,38,39)/t23-,26?,27?/m1/s1.

What are the key properties of 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide?

4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide has a molecular weight of 630.84 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide is sourced from PubChem (CID 11549087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).