N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine

C61H66Br2N14O3 — CID 167619819

About N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine

N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine (PubChem CID 167619819) has the molecular formula C61H66Br2N14O3 and a molecular weight of 1203.10 g/mol. Its IUPAC name is N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine.

Molecular Properties

• Compound Name: N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine
• PubChem CID: 167619819
• Molecular Formula: C61H66Br2N14O3
• Molecular Weight: 1203.10 g/mol
• Exact Mass: 1200.38
• IUPAC Name: N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Br)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1C[C@H]2CN(C)C[C@H]2C1.COc1cc(N2C[C@H]3CN(C)C[C@H]3C2)c(N)cc1Nc1ncc(Br)c(-c2cn(C3CC3)c3ccccc23)n1
• InChI: InChI=1S/C32H34BrN7O2.C29H32BrN7O/c1-4-30(41)35-25-11-26(29(42-3)12-28(25)39-16-19-14-38(2)15-20(19)17-39)36-32-34-13-24(33)31(37-32)23-18-40(21-9-10-21)27-8-6-5-7-22(23)27;1-35-12-17-14-36(15-18(17)13-35)26-10-27(38-2)24(9-23(26)31)33-29-32-11-22(30)28(34-29)21-16-37(19-7-8-19)25-6-4-3-5-20(21)25/h4-8,11-13,18-21H,1,9-10,14-17H2,2-3H3,(H,35,41)(H,34,36,37);3-6,9-11,16-19H,7-8,12-15,31H2,1-2H3,(H,32,33,34)/t19-,20+;17-,18+
• InChIKey: MGXJGGYVYNSRNV-WEPYUEKNSA-N
• XLogP: 11.60
• TPSA: 172.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.10
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine?

The IUPAC name of N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine (CID 167619819) is N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine.

What is the SMILES notation for N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine?

The canonical SMILES for N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine is C=CC(=O)Nc1cc(Nc2ncc(Br)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1C[C@H]2CN(C)C[C@H]2C1.COc1cc(N2C[C@H]3CN(C)C[C@H]3C2)c(N)cc1Nc1ncc(Br)c(-c2cn(C3CC3)c3ccccc23)n1.

What is the InChIKey of N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine?

The InChIKey is MGXJGGYVYNSRNV-WEPYUEKNSA-N. The full InChI is InChI=1S/C32H34BrN7O2.C29H32BrN7O/c1-4-30(41)35-25-11-26(29(42-3)12-28(25)39-16-19-14-38(2)15-20(19)17-39)36-32-34-13-24(33)31(37-32)23-18-40(21-9-10-21)27-8-6-5-7-22(23)27;1-35-12-17-14-36(15-18(17)13-35)26-10-27(38-2)24(9-23(26)31)33-29-32-11-22(30)28(34-29)21-16-37(19-7-8-19)25-6-4-3-5-20(21)25/h4-8,11-13,18-21H,1,9-10,14-17H2,2-3H3,(H,35,41)(H,34,36,37);3-6,9-11,16-19H,7-8,12-15,31H2,1-2H3,(H,32,33,34)/t19-,20+;17-,18+.

What are the key properties of N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine?

N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine has a molecular weight of 1203.10 g/mol, XLogP of 11.60, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-N-[5-bromo-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]-6-methoxybenzene-1,3-diamine is sourced from PubChem (CID 167619819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).