N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

C28H29ClN8O2 — CID 118036887

About N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118036887) has the molecular formula C28H29ClN8O2 and a molecular weight of 545.05 g/mol. Its IUPAC name is N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118036887
• Molecular Formula: C28H29ClN8O2
• Molecular Weight: 545.05 g/mol
• Exact Mass: 544.21
• IUPAC Name: N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(OC)cc1N(c1ncc(Cl)c(-c2cnn3ccccc23)n1)N1CC[C@@H]2CN(C)C[C@@H]21
• InChI: InChI=1S/C28H29ClN8O2/c1-4-26(38)32-22-9-8-19(39-3)13-24(22)37(36-12-10-18-16-34(2)17-25(18)36)28-30-15-21(29)27(33-28)20-14-31-35-11-6-5-7-23(20)35/h4-9,11,13-15,18,25H,1,10,12,16-17H2,2-3H3,(H,32,38)/t18-,25+/m1/s1
• InChIKey: OGOMJQDLOFFWPP-CJAUYULYSA-N
• XLogP: 4.27
• TPSA: 91.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.05
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
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 N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (CID 118036887) is N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)cc1N(c1ncc(Cl)c(-c2cnn3ccccc23)n1)N1CC[C@@H]2CN(C)C[C@@H]21.

What is the InChIKey of N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is OGOMJQDLOFFWPP-CJAUYULYSA-N. The full InChI is InChI=1S/C28H29ClN8O2/c1-4-26(38)32-22-9-8-19(39-3)13-24(22)37(36-12-10-18-16-34(2)17-25(18)36)28-30-15-21(29)27(33-28)20-14-31-35-11-6-5-7-23(20)35/h4-9,11,13-15,18,25H,1,10,12,16-17H2,2-3H3,(H,32,38)/t18-,25+/m1/s1.

What are the key properties of N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 545.05 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118036887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).