4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile

C27H25F2N7O — CID 122519507

About 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile

4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile (PubChem CID 122519507) has the molecular formula C27H25F2N7O and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile
• PubChem CID: 122519507
• Molecular Formula: C27H25F2N7O
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.21
• IUPAC Name: 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN6CCCC6C5)cc4)c3C#N)cc(F)c2[nH]1
• InChI: InChI=1S/C27H25F2N7O/c1-16-11-20-24(29)23(12-22(28)25(20)33-16)37-27-21(13-30)26(31-15-32-27)34-17-4-6-18(7-5-17)36-10-9-35-8-2-3-19(35)14-36/h4-7,11-12,15,19,33H,2-3,8-10,14H2,1H3,(H,31,32,34)
• InChIKey: RSYJESCRQSZTNA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 93.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile (CID 122519507) is 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN6CCCC6C5)cc4)c3C#N)cc(F)c2[nH]1.

What is the InChIKey of 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?

The InChIKey is RSYJESCRQSZTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O/c1-16-11-20-24(29)23(12-22(28)25(20)33-16)37-27-21(13-30)26(31-15-32-27)34-17-4-6-18(7-5-17)36-10-9-35-8-2-3-19(35)14-36/h4-7,11-12,15,19,33H,2-3,8-10,14H2,1H3,(H,31,32,34).

What are the key properties of 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?

4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile has a molecular weight of 501.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122519507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).