4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C29H31ClN6O4 — CID 172634225

About 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 172634225) has the molecular formula C29H31ClN6O4 and a molecular weight of 563.06 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 172634225
• Molecular Formula: C29H31ClN6O4
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.21
• IUPAC Name: 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1
• InChI: InChI=1S/C29H31ClN6O4/c1-35-13-9-18(10-14-35)32-25(37)17-7-8-21(23(15-17)39-3)33-28-31-16-20(30)26(34-28)40-22-6-4-5-19-24(22)27(38)36(2)29(19)11-12-29/h4-8,15-16,18H,9-14H2,1-3H3,(H,32,37)(H,31,33,34)
• InChIKey: HTQSOKJNQOAWGZ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 172634225) is 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1.

What is the InChIKey of 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is HTQSOKJNQOAWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O4/c1-35-13-9-18(10-14-35)32-25(37)17-7-8-21(23(15-17)39-3)33-28-31-16-20(30)26(34-28)40-22-6-4-5-19-24(22)27(38)36(2)29(19)11-12-29/h4-8,15-16,18H,9-14H2,1-3H3,(H,32,37)(H,31,33,34).

What are the key properties of 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 563.06 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxypyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 172634225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).