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

C29H39N7O3 — CID 51038045

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

7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 51038045) has the molecular formula C29H39N7O3 and a molecular weight of 533.68 g/mol. Its IUPAC name is 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

• Compound Name: 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide
• PubChem CID: 51038045
• Molecular Formula: C29H39N7O3
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.31
• IUPAC Name: 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)c4c3OCC4)nc2N1C1CCCC1
• InChI: InChI=1S/C29H39N7O3/c1-4-23-28(38)35(3)24-17-30-29(33-26(24)36(23)19-7-5-6-8-19)32-22-10-9-21(20-13-16-39-25(20)22)27(37)31-18-11-14-34(2)15-12-18/h9-10,17-19,23H,4-8,11-16H2,1-3H3,(H,31,37)(H,30,32,33)/t23-/m1/s1
• InChIKey: ZWTFWPHWPWMBOG-HSZRJFAPSA-N
• XLogP: 3.48
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide?

The IUPAC name of 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide (CID 51038045) is 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide.

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

The canonical SMILES for 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)c4c3OCC4)nc2N1C1CCCC1.

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

The InChIKey is ZWTFWPHWPWMBOG-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H39N7O3/c1-4-23-28(38)35(3)24-17-30-29(33-26(24)36(23)19-7-5-6-8-19)32-22-10-9-21(20-13-16-39-25(20)22)27(37)31-18-11-14-34(2)15-12-18/h9-10,17-19,23H,4-8,11-16H2,1-3H3,(H,31,37)(H,30,32,33)/t23-/m1/s1.

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

7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 533.68 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 51038045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).