7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

C30H33ClN6O3 — CID 176733333

About 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (PubChem CID 176733333) has the molecular formula C30H33ClN6O3 and a molecular weight of 561.09 g/mol. Its IUPAC name is 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.

Molecular Properties

• Compound Name: 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
• PubChem CID: 176733333
• Molecular Formula: C30H33ClN6O3
• Molecular Weight: 561.09 g/mol
• Exact Mass: 560.23
• IUPAC Name: 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
• SMILES: COc1cc(N2CCC3CN(C)CCC32)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1
• InChI: InChI=1S/C30H33ClN6O3/c1-35-13-10-23-18(17-35)9-14-37(23)19-7-8-22(25(15-19)39-3)33-29-32-16-21(31)27(34-29)40-24-6-4-5-20-26(24)28(38)36(2)30(20)11-12-30/h4-8,15-16,18,23H,9-14,17H2,1-3H3,(H,32,33,34)
• InChIKey: ILAHIJMRUTYNEZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.09
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The IUPAC name of 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (CID 176733333) is 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.

What is the SMILES notation for 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The canonical SMILES for 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is COc1cc(N2CCC3CN(C)CCC32)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1.

What is the InChIKey of 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

The InChIKey is ILAHIJMRUTYNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3/c1-35-13-10-23-18(17-35)9-14-37(23)19-7-8-22(25(15-19)39-3)33-29-32-16-21(31)27(34-29)40-24-6-4-5-20-26(24)28(38)36(2)30(20)11-12-30/h4-8,15-16,18,23H,9-14,17H2,1-3H3,(H,32,33,34).

What are the key properties of 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?

7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one has a molecular weight of 561.09 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[5-chloro-2-[2-methoxy-4-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 176733333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).