N-(5-chloro-1-ethylpyrazol-4-yl)-4-hexan-3-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C25H28ClN7O2 — CID 123725252

About N-(5-chloro-1-ethylpyrazol-4-yl)-4-hexan-3-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-(5-chloro-1-ethylpyrazol-4-yl)-4-hexan-3-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 123725252) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is N-(5-chloro-1-ethylpyrazol-4-yl)-4-hexan-3-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(5-chloro-1-ethylpyrazol-4-yl)-4-hexan-3-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 123725252
• Molecular Formula: C25H28ClN7O2
• Molecular Weight: 494.00 g/mol
• Exact Mass: 493.20
• IUPAC Name: N-(5-chloro-1-ethylpyrazol-4-yl)-4-hexan-3-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CCCC(CC)Oc1nc(Nc2cnn(CC)c2Cl)nc2[nH]cc(-c3ccc4nc(C)oc4c3)c12
• InChI: InChI=1S/C25H28ClN7O2/c1-5-8-16(6-2)35-24-21-17(15-9-10-18-20(11-15)34-14(4)29-18)12-27-23(21)31-25(32-24)30-19-13-28-33(7-3)22(19)26/h9-13,16H,5-8H2,1-4H3,(H2,27,30,31,32)
• InChIKey: OCYDIRUTUJVEFM-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 106.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.00
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-1-ethylpyrazol-4-yl)-4-hexan-3-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 123725252) is N-(5-chloro-1-ethylpyrazol-4-yl)-4-hexan-3-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

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

The canonical SMILES for N-(5-chloro-1-ethylpyrazol-4-yl)-4-hexan-3-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCCC(CC)Oc1nc(Nc2cnn(CC)c2Cl)nc2[nH]cc(-c3ccc4nc(C)oc4c3)c12.

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

The InChIKey is OCYDIRUTUJVEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-5-8-16(6-2)35-24-21-17(15-9-10-18-20(11-15)34-14(4)29-18)12-27-23(21)31-25(32-24)30-19-13-28-33(7-3)22(19)26/h9-13,16H,5-8H2,1-4H3,(H2,27,30,31,32).

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

N-(5-chloro-1-ethylpyrazol-4-yl)-4-hexan-3-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 494.00 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-1-ethylpyrazol-4-yl)-4-hexan-3-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 123725252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).