5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide

C30H33ClFN5O4 — CID 143250902

About 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide

5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 143250902) has the molecular formula C30H33ClFN5O4 and a molecular weight of 582.08 g/mol. Its IUPAC name is 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 143250902
• Molecular Formula: C30H33ClFN5O4
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.22
• IUPAC Name: 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CC[C@@H]1CCCN(c2c(C(N)=O)c3c(c(=O)n(Cc4ccc(OC)cc4)c(=O)n3C)n2Cc2cc(F)ccc2Cl)C1
• InChI: InChI=1S/C30H33ClFN5O4/c1-4-18-6-5-13-35(15-18)28-24(27(33)38)25-26(36(28)17-20-14-21(32)9-12-23(20)31)29(39)37(30(40)34(25)2)16-19-7-10-22(41-3)11-8-19/h7-12,14,18H,4-6,13,15-17H2,1-3H3,(H2,33,38)/t18-/m1/s1
• InChIKey: ZSKWIPCARBCWKC-GOSISDBHSA-N
• XLogP: 4.12
• TPSA: 104.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 143250902) is 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide is CC[C@@H]1CCCN(c2c(C(N)=O)c3c(c(=O)n(Cc4ccc(OC)cc4)c(=O)n3C)n2Cc2cc(F)ccc2Cl)C1.

What is the InChIKey of 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is ZSKWIPCARBCWKC-GOSISDBHSA-N. The full InChI is InChI=1S/C30H33ClFN5O4/c1-4-18-6-5-13-35(15-18)28-24(27(33)38)25-26(36(28)17-20-14-21(32)9-12-23(20)31)29(39)37(30(40)34(25)2)16-19-7-10-22(41-3)11-8-19/h7-12,14,18H,4-6,13,15-17H2,1-3H3,(H2,33,38)/t18-/m1/s1.

What are the key properties of 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide?

5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 582.08 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 143250902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).