methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate

C29H39FN6O2 — CID 118558567

About methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate

methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate (PubChem CID 118558567) has the molecular formula C29H39FN6O2 and a molecular weight of 522.67 g/mol. Its IUPAC name is methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate
• PubChem CID: 118558567
• Molecular Formula: C29H39FN6O2
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.31
• IUPAC Name: methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate
• SMILES: COC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cc(C(C)C)ccn1)n2CC1CCC(CF)CC1
• InChI: InChI=1S/C29H39FN6O2/c1-17(2)22-12-13-31-23(14-22)28-35-26-24(36(28)16-20-10-8-19(15-30)9-11-20)25(32-18(3)21-6-5-7-21)33-27(34-26)29(37)38-4/h12-14,17-21H,5-11,15-16H2,1-4H3,(H,32,33,34)/t18-,19?,20?/m1/s1
• InChIKey: IENCFRSGIIVVOO-XEVCZEQESA-N
• XLogP: 6.17
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate?

The IUPAC name of methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate (CID 118558567) is methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate.

What is the SMILES notation for methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate?

The canonical SMILES for methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate is COC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cc(C(C)C)ccn1)n2CC1CCC(CF)CC1.

What is the InChIKey of methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate?

The InChIKey is IENCFRSGIIVVOO-XEVCZEQESA-N. The full InChI is InChI=1S/C29H39FN6O2/c1-17(2)22-12-13-31-23(14-22)28-35-26-24(36(28)16-20-10-8-19(15-30)9-11-20)25(32-18(3)21-6-5-7-21)33-27(34-26)29(37)38-4/h12-14,17-21H,5-11,15-16H2,1-4H3,(H,32,33,34)/t18-,19?,20?/m1/s1.

What are the key properties of methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate?

methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate has a molecular weight of 522.67 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate is sourced from PubChem (CID 118558567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).