4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide

C29H30N6O5 — CID 90285039

About 4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide

4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide (PubChem CID 90285039) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide
• PubChem CID: 90285039
• Molecular Formula: C29H30N6O5
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23
• IUPAC Name: 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
• SMILES: CC1=NC2=C(O1)C=C(C=C2)C3=CNC4=C3C(=NC(=N4)NC5=C(C=C(C=C5)C(=O)NCCO)OC)OC6CCCC6
• InChI: InChI=1S/C29H30N6O5/c1-16-32-22-9-7-17(13-24(22)39-16)20-15-31-26-25(20)28(40-19-5-3-4-6-19)35-29(34-26)33-21-10-8-18(14-23(21)38-2)27(37)30-11-12-36/h7-10,13-15,19,36H,3-6,11-12H2,1-2H3,(H,30,37)(H2,31,33,34,35)
• InChIKey: DUZMKFLMNMTYDM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 147.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: 848

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide?

The IUPAC name of 4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide (CID 90285039) is 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide.

What is the SMILES notation for 4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide?

The canonical SMILES for 4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide is CC1=NC2=C(O1)C=C(C=C2)C3=CNC4=C3C(=NC(=N4)NC5=C(C=C(C=C5)C(=O)NCCO)OC)OC6CCCC6.

What is the InChIKey of 4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide?

The InChIKey is DUZMKFLMNMTYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c1-16-32-22-9-7-17(13-24(22)39-16)20-15-31-26-25(20)28(40-19-5-3-4-6-19)35-29(34-26)33-21-10-8-18(14-23(21)38-2)27(37)30-11-12-36/h7-10,13-15,19,36H,3-6,11-12H2,1-2H3,(H,30,37)(H2,31,33,34,35).

What are the key properties of 4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide?

4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide has a molecular weight of 542.60 g/mol, XLogP of 4.50, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide is sourced from PubChem (CID 90285039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).