4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide

C31H37ClN6O5 — CID 58522532

About 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide

4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide (PubChem CID 58522532) has the molecular formula C31H37ClN6O5 and a molecular weight of 609.13 g/mol. Its IUPAC name is 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide
• PubChem CID: 58522532
• Molecular Formula: C31H37ClN6O5
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.25
• IUPAC Name: 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)C[C@H]2OC)c(C)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3(C)C)n1
• InChI: InChI=1S/C31H37ClN6O5/c1-17-13-22(24(41-6)14-18(17)27(39)34-21-11-12-37(4)16-25(21)42-7)35-30-33-15-20(32)28(36-30)43-23-10-8-9-19-26(23)29(40)38(5)31(19,2)3/h8-10,13-15,21,25H,11-12,16H2,1-7H3,(H,34,39)(H,33,35,36)/t21?,25-/m1/s1
• InChIKey: LCNAAQOCPPIRBP-UIDYPRJRSA-N
• XLogP: 4.75
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide?

The IUPAC name of 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide (CID 58522532) is 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide.

What is the SMILES notation for 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide?

The canonical SMILES for 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide is COc1cc(C(=O)NC2CCN(C)C[C@H]2OC)c(C)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3(C)C)n1.

What is the InChIKey of 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide?

The InChIKey is LCNAAQOCPPIRBP-UIDYPRJRSA-N. The full InChI is InChI=1S/C31H37ClN6O5/c1-17-13-22(24(41-6)14-18(17)27(39)34-21-11-12-37(4)16-25(21)42-7)35-30-33-15-20(32)28(36-30)43-23-10-8-9-19-26(23)29(40)38(5)31(19,2)3/h8-10,13-15,21,25H,11-12,16H2,1-7H3,(H,34,39)(H,33,35,36)/t21?,25-/m1/s1.

What are the key properties of 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide?

4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide has a molecular weight of 609.13 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]-5-methoxy-N-[(3R)-3-methoxy-1-methylpiperidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 58522532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).