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

C31H38BrN7O3 — CID 155533569

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

4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 155533569) has the molecular formula C31H38BrN7O3 and a molecular weight of 636.60 g/mol. Its IUPAC name is 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 155533569
• Molecular Formula: C31H38BrN7O3
• Molecular Weight: 636.60 g/mol
• Exact Mass: 635.22
• IUPAC Name: 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(Br)c1)[C@H](CC)C(=O)N2C
• InChI: InChI=1S/C31H38BrN7O3/c1-5-25-30(41)38(4)26-18-33-31(36-28(26)39(25)19-20-8-7-9-22(32)16-20)35-24-11-10-21(17-27(24)42-6-2)29(40)34-23-12-14-37(3)15-13-23/h7-11,16-18,23,25H,5-6,12-15,19H2,1-4H3,(H,34,40)(H,33,35,36)/t25-/m1/s1
• InChIKey: NQROQCRXQDNZSD-RUZDIDTESA-N
• XLogP: 4.97
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 155533569) is 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide.

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

The canonical SMILES for 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide is CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(Br)c1)[C@H](CC)C(=O)N2C.

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

The InChIKey is NQROQCRXQDNZSD-RUZDIDTESA-N. The full InChI is InChI=1S/C31H38BrN7O3/c1-5-25-30(41)38(4)26-18-33-31(36-28(26)39(25)19-20-8-7-9-22(32)16-20)35-24-11-10-21(17-27(24)42-6-2)29(40)34-23-12-14-37(3)15-13-23/h7-11,16-18,23,25H,5-6,12-15,19H2,1-4H3,(H,34,40)(H,33,35,36)/t25-/m1/s1.

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

4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 636.60 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 155533569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).