3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide

C28H29F2N5O4 — CID 118348026

About 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide

3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide (PubChem CID 118348026) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide
• PubChem CID: 118348026
• Molecular Formula: C28H29F2N5O4
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.22
• IUPAC Name: 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide
• SMILES: CCNC(=O)C1CC(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)C1
• InChI: InChI=1S/C28H29F2N5O4/c1-4-31-27(36)16-10-17(11-16)32-26-24-21(33-25(34-26)23-19(29)6-5-7-20(23)30)14-35(28(24)37)13-15-8-9-18(38-2)12-22(15)39-3/h5-9,12,16-17H,4,10-11,13-14H2,1-3H3,(H,31,36)(H,32,33,34)
• InChIKey: WCWAGTRCEZARPK-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide?

The IUPAC name of 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide (CID 118348026) is 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide.

What is the SMILES notation for 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide?

The canonical SMILES for 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide is CCNC(=O)C1CC(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)C1.

What is the InChIKey of 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide?

The InChIKey is WCWAGTRCEZARPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4/c1-4-31-27(36)16-10-17(11-16)32-26-24-21(33-25(34-26)23-19(29)6-5-7-20(23)30)14-35(28(24)37)13-15-8-9-18(38-2)12-22(15)39-3/h5-9,12,16-17H,4,10-11,13-14H2,1-3H3,(H,31,36)(H,32,33,34).

What are the key properties of 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide?

3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-ethylcyclobutane-1-carboxamide is sourced from PubChem (CID 118348026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).