7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine

C32H41ClF3N7O2 — CID 123218599

About 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine

7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 123218599) has the molecular formula C32H41ClF3N7O2 and a molecular weight of 648.17 g/mol. Its IUPAC name is 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 123218599
• Molecular Formula: C32H41ClF3N7O2
• Molecular Weight: 648.17 g/mol
• Exact Mass: 647.30
• IUPAC Name: 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COC1C(CN(CCCCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C(C)C)CC(n2ccc3c(NC4CC4)ncnc32)C1OC
• InChI: InChI=1S/C32H41ClF3N7O2/c1-18(2)42(11-6-5-7-27-40-24-14-22(32(34,35)36)23(33)15-25(24)41-27)16-19-13-26(29(45-4)28(19)44-3)43-12-10-21-30(39-20-8-9-20)37-17-38-31(21)43/h10,12,14-15,17-20,26,28-29H,5-9,11,13,16H2,1-4H3,(H,40,41)(H,37,38,39)
• InChIKey: DKEOVCSEYMHFDS-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 93.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.17
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine (CID 123218599) is 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine is COC1C(CN(CCCCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C(C)C)CC(n2ccc3c(NC4CC4)ncnc32)C1OC.

What is the InChIKey of 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is DKEOVCSEYMHFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClF3N7O2/c1-18(2)42(11-6-5-7-27-40-24-14-22(32(34,35)36)23(33)15-25(24)41-27)16-19-13-26(29(45-4)28(19)44-3)43-12-10-21-30(39-20-8-9-20)37-17-38-31(21)43/h10,12,14-15,17-20,26,28-29H,5-9,11,13,16H2,1-4H3,(H,40,41)(H,37,38,39).

What are the key properties of 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?

7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 648.17 g/mol, XLogP of 6.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-2,3-dimethoxycyclopentyl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123218599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).