aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen

C29H32N6O4 — CID 144671699

About aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen

aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen (PubChem CID 144671699) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen
• PubChem CID: 144671699
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen
• SMILES: COc1cc(C(=O)N2CC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.[H][H].[H][H]
• InChI: InChI=1S/C29H28N6O4.2H2/c1-16-31-22-9-7-17(13-24(22)38-16)20-15-30-26-25(20)27(39-19-5-3-4-6-19)34-29(33-26)32-21-10-8-18(14-23(21)37-2)28(36)35-11-12-35;;/h7-10,13-15,19H,3-6,11-12H2,1-2H3,(H2,30,32,33,34);2*1H
• InChIKey: AHMKZESMYKZXKZ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 118.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen?

The IUPAC name of aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen (CID 144671699) is aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen.

What is the SMILES notation for aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen?

The canonical SMILES for aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen is COc1cc(C(=O)N2CC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.[H][H].[H][H].

What is the InChIKey of aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen?

The InChIKey is AHMKZESMYKZXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4.2H2/c1-16-31-22-9-7-17(13-24(22)38-16)20-15-30-26-25(20)27(39-19-5-3-4-6-19)34-29(33-26)32-21-10-8-18(14-23(21)37-2)28(36)35-11-12-35;;/h7-10,13-15,19H,3-6,11-12H2,1-2H3,(H2,30,32,33,34);2*1H.

What are the key properties of aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen?

aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen has a molecular weight of 528.61 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen is sourced from PubChem (CID 144671699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).