(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide

C25H26Cl2N6O4 — CID 158108296

About (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide

(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide (PubChem CID 158108296) has the molecular formula C25H26Cl2N6O4 and a molecular weight of 545.43 g/mol. Its IUPAC name is (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide
• PubChem CID: 158108296
• Molecular Formula: C25H26Cl2N6O4
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.14
• IUPAC Name: (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide
• SMILES: C=CC(=O)C[C@H]1CN(C(=O)NC)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ncc2n1
• InChI: InChI=1S/C25H26Cl2N6O4/c1-5-15(34)6-14-11-33(25(35)28-2)12-18(14)32-24-30-9-13-7-16(29-10-17(13)31-24)21-22(26)19(36-3)8-20(37-4)23(21)27/h5,7-10,14,18H,1,6,11-12H2,2-4H3,(H,28,35)(H,30,31,32)/t14-,18+/m0/s1
• InChIKey: OAKATNYMGXPGIL-KBXCAEBGSA-N
• XLogP: 4.21
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide (CID 158108296) is (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide is C=CC(=O)C[C@H]1CN(C(=O)NC)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ncc2n1.

What is the InChIKey of (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide?

The InChIKey is OAKATNYMGXPGIL-KBXCAEBGSA-N. The full InChI is InChI=1S/C25H26Cl2N6O4/c1-5-15(34)6-14-11-33(25(35)28-2)12-18(14)32-24-30-9-13-7-16(29-10-17(13)31-24)21-22(26)19(36-3)8-20(37-4)23(21)27/h5,7-10,14,18H,1,6,11-12H2,2-4H3,(H,28,35)(H,30,31,32)/t14-,18+/m0/s1.

What are the key properties of (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide?

(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide has a molecular weight of 545.43 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N-methyl-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 158108296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).