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

C27H36FN7O2 — CID 122187524

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 122187524) has the molecular formula C27H36FN7O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 122187524
• Molecular Formula: C27H36FN7O2
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.29
• IUPAC Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3F)nc2N1C1CCCC1
• InChI: InChI=1S/C27H36FN7O2/c1-4-22-26(37)34(3)23-16-29-27(32-24(23)35(22)19-7-5-6-8-19)31-21-10-9-17(15-20(21)28)25(36)30-18-11-13-33(2)14-12-18/h9-10,15-16,18-19,22H,4-8,11-14H2,1-3H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
• InChIKey: MUHYKHSHQZOTCJ-JOCHJYFZSA-N
• XLogP: 3.69
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 122187524) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

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

The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3F)nc2N1C1CCCC1.

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

The InChIKey is MUHYKHSHQZOTCJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H36FN7O2/c1-4-22-26(37)34(3)23-16-29-27(32-24(23)35(22)19-7-5-6-8-19)31-21-10-9-17(15-20(21)28)25(36)30-18-11-13-33(2)14-12-18/h9-10,15-16,18-19,22H,4-8,11-14H2,1-3H3,(H,30,36)(H,29,31,32)/t22-/m1/s1.

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 509.63 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 122187524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).