3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

C27H25ClN6O3 — CID 90293187

About 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 90293187) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
• PubChem CID: 90293187
• Molecular Formula: C27H25ClN6O3
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.17
• IUPAC Name: 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1
• InChI: InChI=1S/C27H25ClN6O3/c1-14-31-21-10-7-15(12-22(21)36-14)18-13-30-24-23(18)26(37-17-5-3-4-6-17)34-27(33-24)32-20-9-8-16(11-19(20)28)25(35)29-2/h7-13,17H,3-6H2,1-2H3,(H,29,35)(H2,30,32,33,34)
• InChIKey: NHAUZBMUXRGRCV-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 117.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

The IUPAC name of 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 90293187) is 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

The canonical SMILES for 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

The InChIKey is NHAUZBMUXRGRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-14-31-21-10-7-15(12-22(21)36-14)18-13-30-24-23(18)26(37-17-5-3-4-6-17)34-27(33-24)32-20-9-8-16(11-19(20)28)25(35)29-2/h7-13,17H,3-6H2,1-2H3,(H,29,35)(H2,30,32,33,34).

What are the key properties of 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 516.99 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 90293187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).