[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride

C29H39Cl2F4N9O2 — CID 87660007

About [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride (PubChem CID 87660007) has the molecular formula C29H39Cl2F4N9O2 and a molecular weight of 692.59 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride.

Molecular Properties

• Compound Name: [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride
• PubChem CID: 87660007
• Molecular Formula: C29H39Cl2F4N9O2
• Molecular Weight: 692.59 g/mol
• Exact Mass: 691.25
• IUPAC Name: [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride
• SMILES: Cl.Cl.NC1CCC(Nc2nc(NC3CCN(OC(=O)Nc4cc(C(F)(F)F)ccc4F)CC3)c3ncn(C4CCCC4)c3n2)CC1
• InChI: InChI=1S/C29H37F4N9O2.2ClH/c30-22-10-5-17(29(31,32)33)15-23(22)38-28(43)44-41-13-11-20(12-14-41)36-25-24-26(42(16-35-24)21-3-1-2-4-21)40-27(39-25)37-19-8-6-18(34)7-9-19;;/h5,10,15-16,18-21H,1-4,6-9,11-14,34H2,(H,38,43)(H2,36,37,39,40);2*1H
• InChIKey: IFVZRWCLGXNUMD-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 135.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.59
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride?

The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride (CID 87660007) is [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride.

What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride?

The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride is Cl.Cl.NC1CCC(Nc2nc(NC3CCN(OC(=O)Nc4cc(C(F)(F)F)ccc4F)CC3)c3ncn(C4CCCC4)c3n2)CC1.

What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride?

The InChIKey is IFVZRWCLGXNUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F4N9O2.2ClH/c30-22-10-5-17(29(31,32)33)15-23(22)38-28(43)44-41-13-11-20(12-14-41)36-25-24-26(42(16-35-24)21-3-1-2-4-21)40-27(39-25)37-19-8-6-18(34)7-9-19;;/h5,10,15-16,18-21H,1-4,6-9,11-14,34H2,(H,38,43)(H2,36,37,39,40);2*1H.

What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride?

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride has a molecular weight of 692.59 g/mol, XLogP of 6.66, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride is sourced from PubChem (CID 87660007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).