N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide

C27H23Cl2N9O4 — CID 90436896

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide (PubChem CID 90436896) has the molecular formula C27H23Cl2N9O4 and a molecular weight of 608.45 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide
• PubChem CID: 90436896
• Molecular Formula: C27H23Cl2N9O4
• Molecular Weight: 608.45 g/mol
• Exact Mass: 607.13
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nnnn2C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C27H23Cl2N9O4/c1-6-20(39)31-17-10-13(25-34-35-36-38(25)3)7-8-16(17)32-27-30-12-14-9-15(26(40)37(2)24(14)33-27)21-22(28)18(41-4)11-19(42-5)23(21)29/h6-12H,1H2,2-5H3,(H,31,39)(H,30,32,33)
• InChIKey: GWPDFACIQHFWSP-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 150.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.45
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide (CID 90436896) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nnnn2C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.

What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide?

The InChIKey is GWPDFACIQHFWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N9O4/c1-6-20(39)31-17-10-13(25-34-35-36-38(25)3)7-8-16(17)32-27-30-12-14-9-15(26(40)37(2)24(14)33-27)21-22(28)18(41-4)11-19(42-5)23(21)29/h6-12H,1H2,2-5H3,(H,31,39)(H,30,32,33).

What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide?

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 608.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 90436896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).