4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide

C36H46ClN7O3 — CID 166798080

About 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide

4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide (PubChem CID 166798080) has the molecular formula C36H46ClN7O3 and a molecular weight of 660.26 g/mol. Its IUPAC name is 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide
• PubChem CID: 166798080
• Molecular Formula: C36H46ClN7O3
• Molecular Weight: 660.26 g/mol
• Exact Mass: 659.34
• IUPAC Name: 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide
• SMILES: COc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Oc2cccc3c2CN(C)C3)n1
• InChI: InChI=1S/C36H46ClN7O3/c1-23-17-31(40-36-38-19-30(37)35(41-36)47-32-6-4-5-25-21-42(2)22-29(25)32)33(46-3)18-28(23)34(45)39-26-9-11-27(12-10-26)44-15-13-43(14-16-44)20-24-7-8-24/h4-6,17-19,24,26-27H,7-16,20-22H2,1-3H3,(H,39,45)(H,38,40,41)
• InChIKey: KVMPTOLEZHNYHG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.26
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide?

The IUPAC name of 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide (CID 166798080) is 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide.

What is the SMILES notation for 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide?

The canonical SMILES for 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide is COc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Oc2cccc3c2CN(C)C3)n1.

What is the InChIKey of 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide?

The InChIKey is KVMPTOLEZHNYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClN7O3/c1-23-17-31(40-36-38-19-30(37)35(41-36)47-32-6-4-5-25-21-42(2)22-29(25)32)33(46-3)18-28(23)34(45)39-26-9-11-27(12-10-26)44-15-13-43(14-16-44)20-24-7-8-24/h4-6,17-19,24,26-27H,7-16,20-22H2,1-3H3,(H,39,45)(H,38,40,41).

What are the key properties of 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide?

4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide has a molecular weight of 660.26 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-5-methoxy-2-methylbenzamide is sourced from PubChem (CID 166798080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).