tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate

C27H34ClN7O6 — CID 144708995

About tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate

tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate (PubChem CID 144708995) has the molecular formula C27H34ClN7O6 and a molecular weight of 588.07 g/mol. Its IUPAC name is tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate
• PubChem CID: 144708995
• Molecular Formula: C27H34ClN7O6
• Molecular Weight: 588.07 g/mol
• Exact Mass: 587.23
• IUPAC Name: tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate
• SMILES: C=CC(=O)NC1CN(C(=O)OC(C)(C)C)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(C)c(O)cc(OC)c1Cl)C2
• InChI: InChI=1S/C27H34ClN7O6/c1-8-20(37)30-16-12-34(26(39)41-27(3,4)5)13-17(16)31-24-29-10-15-11-35(25(38)33(6)23(15)32-24)22-14(2)18(36)9-19(40-7)21(22)28/h8-10,16-17,36H,1,11-13H2,2-7H3,(H,30,37)(H,29,31,32)
• InChIKey: ZWSXDVQWHSAQFE-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 149.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.07
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate (CID 144708995) is tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate is C=CC(=O)NC1CN(C(=O)OC(C)(C)C)CC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(C)c(O)cc(OC)c1Cl)C2.

What is the InChIKey of tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate?

The InChIKey is ZWSXDVQWHSAQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O6/c1-8-20(37)30-16-12-34(26(39)41-27(3,4)5)13-17(16)31-24-29-10-15-11-35(25(38)33(6)23(15)32-24)22-14(2)18(36)9-19(40-7)21(22)28/h8-10,16-17,36H,1,11-13H2,2-7H3,(H,30,37)(H,29,31,32).

What are the key properties of tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate?

tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate has a molecular weight of 588.07 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-(2-chloro-5-hydroxy-3-methoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(prop-2-enoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 144708995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).