N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide

C24H24Cl2N6O4 — CID 135180243

About N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide

N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 135180243) has the molecular formula C24H24Cl2N6O4 and a molecular weight of 531.40 g/mol. Its IUPAC name is N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 135180243
• Molecular Formula: C24H24Cl2N6O4
• Molecular Weight: 531.40 g/mol
• Exact Mass: 530.12
• IUPAC Name: N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CN(C(C)=O)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ncc2n1
• InChI: InChI=1S/C24H24Cl2N6O4/c1-5-20(34)29-16-10-32(12(2)33)11-17(16)31-24-28-8-13-6-14(27-9-15(13)30-24)21-22(25)18(35-3)7-19(36-4)23(21)26/h5-9,16-17H,1,10-11H2,2-4H3,(H,29,34)(H,28,30,31)/t16-,17+/m0/s1
• InChIKey: CDAOZQUUZAPRNP-DLBZAZTESA-N
• XLogP: 3.33
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	3.33
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 N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide (CID 135180243) is N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CN(C(C)=O)C[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ncc2n1.

What is the InChIKey of N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is CDAOZQUUZAPRNP-DLBZAZTESA-N. The full InChI is InChI=1S/C24H24Cl2N6O4/c1-5-20(34)29-16-10-32(12(2)33)11-17(16)31-24-28-8-13-6-14(27-9-15(13)30-24)21-22(25)18(35-3)7-19(36-4)23(21)26/h5-9,16-17H,1,10-11H2,2-4H3,(H,29,34)(H,28,30,31)/t16-,17+/m0/s1.

What are the key properties of N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 531.40 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-acetyl-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 135180243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).