N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide

C26H29Cl2N9O4 — CID 90436687

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 90436687) has the molecular formula C26H29Cl2N9O4 and a molecular weight of 602.48 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 90436687
• Molecular Formula: C26H29Cl2N9O4
• Molecular Weight: 602.48 g/mol
• Exact Mass: 601.17
• IUPAC Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(c2ccn(C)n2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C26H29Cl2N9O4/c1-6-20(38)30-15-12-36(19-7-8-34(2)33-19)13-16(15)31-25-29-10-14-11-37(26(39)35(3)24(14)32-25)23-21(27)17(40-4)9-18(41-5)22(23)28/h6-10,15-16H,1,11-13H2,2-5H3,(H,30,38)(H,29,31,32)
• InChIKey: WSDMAKJCTWDJHX-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.48
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide (CID 90436687) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(c2ccn(C)n2)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is WSDMAKJCTWDJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N9O4/c1-6-20(38)30-15-12-36(19-7-8-34(2)33-19)13-16(15)31-25-29-10-14-11-37(26(39)35(3)24(14)32-25)23-21(27)17(40-4)9-18(41-5)22(23)28/h6-10,15-16H,1,11-13H2,2-5H3,(H,30,38)(H,29,31,32).

What are the key properties of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide?

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 602.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 90436687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).