propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate

C35H39N7O4 — CID 155324270

About propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 155324270) has the molecular formula C35H39N7O4 and a molecular weight of 621.74 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 155324270
• Molecular Formula: C35H39N7O4
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.31
• IUPAC Name: propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CC2CNC[C@@H]2C1
• InChI: InChI=1S/C35H39N7O4/c1-5-32(43)38-27-12-28(31(45-4)13-30(27)41-17-21-14-36-15-22(21)18-41)39-35-37-16-25(34(44)46-20(2)3)33(40-35)26-19-42(23-10-11-23)29-9-7-6-8-24(26)29/h5-9,12-13,16,19-23,36H,1,10-11,14-15,17-18H2,2-4H3,(H,38,43)(H,37,39,40)/t21-,22?/m1/s1
• InChIKey: AFXSXXIKURITJJ-ZMFCMNQTSA-N
• XLogP: 5.53
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
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 propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate (CID 155324270) is propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CC2CNC[C@@H]2C1.

What is the InChIKey of propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate?

The InChIKey is AFXSXXIKURITJJ-ZMFCMNQTSA-N. The full InChI is InChI=1S/C35H39N7O4/c1-5-32(43)38-27-12-28(31(45-4)13-30(27)41-17-21-14-36-15-22(21)18-41)39-35-37-16-25(34(44)46-20(2)3)33(40-35)26-19-42(23-10-11-23)29-9-7-6-8-24(26)29/h5-9,12-13,16,19-23,36H,1,10-11,14-15,17-18H2,2-4H3,(H,38,43)(H,37,39,40)/t21-,22?/m1/s1.

What are the key properties of propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 621.74 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 155324270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).