4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

C30H44N8O4 — CID 155553924

About 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 155553924) has the molecular formula C30H44N8O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
• PubChem CID: 155553924
• Molecular Formula: C30H44N8O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.35
• IUPAC Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3OCCO)nc2N1C1CCCC1
• InChI: InChI=1S/C30H44N8O4/c1-4-24-29(41)36(3)25-20-32-30(34-27(25)38(24)22-7-5-6-8-22)33-23-10-9-21(19-26(23)42-18-17-39)28(40)31-11-12-37-15-13-35(2)14-16-37/h9-10,19-20,22,24,39H,4-8,11-18H2,1-3H3,(H,31,40)(H,32,33,34)/t24-/m1/s1
• InChIKey: MVOGKCYGDBWOLZ-XMMPIXPASA-N
• XLogP: 2.07
• TPSA: 126.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 155553924) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3OCCO)nc2N1C1CCCC1.

What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

The InChIKey is MVOGKCYGDBWOLZ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H44N8O4/c1-4-24-29(41)36(3)25-20-32-30(34-27(25)38(24)22-7-5-6-8-22)33-23-10-9-21(19-26(23)42-18-17-39)28(40)31-11-12-37-15-13-35(2)14-16-37/h9-10,19-20,22,24,39H,4-8,11-18H2,1-3H3,(H,31,40)(H,32,33,34)/t24-/m1/s1.

What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 580.73 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 155553924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).