N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

C28H31Cl2N7O4 — CID 174010736

About N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 174010736) has the molecular formula C28H31Cl2N7O4 and a molecular weight of 600.51 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 174010736
• Molecular Formula: C28H31Cl2N7O4
• Molecular Weight: 600.51 g/mol
• Exact Mass: 599.18
• IUPAC Name: N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(CC(=CN)/C=N/C)c2n1
• InChI: InChI=1S/C28H31Cl2N7O4/c1-5-23(38)35-17-6-7-41-14-20(17)36-28-33-13-16-9-18(24-25(29)21(39-3)10-22(40-4)26(24)30)34-19(27(16)37-28)8-15(11-31)12-32-2/h5,9-13,17,20H,1,6-8,14,31H2,2-4H3,(H,35,38)(H,33,36,37)/b15-11?,32-12+/t17-,20+/m0/s1
• InChIKey: ZPMVKNDMLBRHAO-KWBLDTJISA-N
• XLogP: 3.97
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.51
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 174010736) is N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(CC(=CN)/C=N/C)c2n1.

What is the InChIKey of N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is ZPMVKNDMLBRHAO-KWBLDTJISA-N. The full InChI is InChI=1S/C28H31Cl2N7O4/c1-5-23(38)35-17-6-7-41-14-20(17)36-28-33-13-16-9-18(24-25(29)21(39-3)10-22(40-4)26(24)30)34-19(27(16)37-28)8-15(11-31)12-32-2/h5,9-13,17,20H,1,6-8,14,31H2,2-4H3,(H,35,38)(H,33,36,37)/b15-11?,32-12+/t17-,20+/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?

N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 600.51 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[8-[3-amino-2-(methyliminomethyl)prop-2-enyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 174010736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).