7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine

C30H40ClN7O — CID 144719776

About 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine

7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 144719776) has the molecular formula C30H40ClN7O and a molecular weight of 550.15 g/mol. Its IUPAC name is 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 144719776
• Molecular Formula: C30H40ClN7O
• Molecular Weight: 550.15 g/mol
• Exact Mass: 549.30
• IUPAC Name: 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)N(CC1CCC(n2cc(Cl)c3c(N)ncnc32)O1)C1CC(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C30H40ClN7O/c1-17(2)37(14-21-7-9-26(39-21)38-15-22(31)27-28(32)33-16-34-29(27)38)20-10-18(11-20)12-25-35-23-8-6-19(30(3,4)5)13-24(23)36-25/h6,8,13,15-18,20-21,26H,7,9-12,14H2,1-5H3,(H,35,36)(H2,32,33,34)
• InChIKey: NUWHYMALMUBCQR-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.15
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine (CID 144719776) is 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine is CC(C)N(CC1CCC(n2cc(Cl)c3c(N)ncnc32)O1)C1CC(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.

What is the InChIKey of 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is NUWHYMALMUBCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O/c1-17(2)37(14-21-7-9-26(39-21)38-15-22(31)27-28(32)33-16-34-29(27)38)20-10-18(11-20)12-25-35-23-8-6-19(30(3,4)5)13-24(23)36-25/h6,8,13,15-18,20-21,26H,7,9-12,14H2,1-5H3,(H,35,36)(H2,32,33,34).

What are the key properties of 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine?

7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 550.15 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[[[3-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-2-yl]-5-chloropyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 144719776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).