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

C30H30N6O4 — CID 121342306

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

2-(azetidin-1-yl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzaldehyde (PubChem CID 121342306) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzaldehyde.

Molecular Properties

• Compound Name: 2-(azetidin-1-yl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzaldehyde
• PubChem CID: 121342306
• Molecular Formula: C30H30N6O4
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.23
• IUPAC Name: 2-(azetidin-1-yl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzaldehyde
• SMILES: COc1c(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)ccc(C=O)c1N1CCC1
• InChI: InChI=1S/C30H30N6O4/c1-17-32-22-10-8-18(14-24(22)39-17)21-15-31-28-25(21)29(40-20-6-3-4-7-20)35-30(34-28)33-23-11-9-19(16-37)26(27(23)38-2)36-12-5-13-36/h8-11,14-16,20H,3-7,12-13H2,1-2H3,(H2,31,33,34,35)
• InChIKey: AAJTXFSEQBELNK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 118.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(azetidin-1-yl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzaldehyde (CID 121342306) is 2-(azetidin-1-yl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzaldehyde.

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

The canonical SMILES for 2-(azetidin-1-yl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzaldehyde is COc1c(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)ccc(C=O)c1N1CCC1.

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

The InChIKey is AAJTXFSEQBELNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-17-32-22-10-8-18(14-24(22)39-17)21-15-31-28-25(21)29(40-20-6-3-4-7-20)35-30(34-28)33-23-11-9-19(16-37)26(27(23)38-2)36-12-5-13-36/h8-11,14-16,20H,3-7,12-13H2,1-2H3,(H2,31,33,34,35).

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

2-(azetidin-1-yl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzaldehyde has a molecular weight of 538.61 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-yl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzaldehyde is sourced from PubChem (CID 121342306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).