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

C28H37FN6O2 — CID 90317794

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(CF)CC2)c1
InChIInChI=1S/C28H37FN6O2/c1-16(2)21-11-12-30-22(13-21)27-34-25-23(35(27)15-19-9-7-18(14-29)8-10-19)24(32-26(33-25)28(36)37)31-17(3)20-5-4-6-20/h11-13,16-20H,4-10,14-15H2,1-3H3,(H,36,37)(H,31,32,33)/t17-,18?,19?/m1/s1
InChIKeyHKRFPDXDOROZNY-LMDPOFIKSA-N
MW508.64 g/mol
LogP6.09
Rot. Bonds9

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

6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (PubChem CID 90317794) has the molecular formula C28H37FN6O2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
PubChem CID90317794
Molecular FormulaC28H37FN6O2
Molecular Weight508.64 g/mol
Exact Mass508.30
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(CF)CC2)c1
InChIInChI=1S/C28H37FN6O2/c1-16(2)21-11-12-30-22(13-21)27-34-25-23(35(27)15-19-9-7-18(14-29)8-10-19)24(32-26(33-25)28(36)37)31-17(3)20-5-4-6-20/h11-13,16-20H,4-10,14-15H2,1-3H3,(H,36,37)(H,31,32,33)/t17-,18?,19?/m1/s1
InChIKeyHKRFPDXDOROZNY-LMDPOFIKSA-N
XLogP6.09
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (CID 90317794) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(CF)CC2)c1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The InChIKey is HKRFPDXDOROZNY-LMDPOFIKSA-N. The full InChI is InChI=1S/C28H37FN6O2/c1-16(2)21-11-12-30-22(13-21)27-34-25-23(35(27)15-19-9-7-18(14-29)8-10-19)24(32-26(33-25)28(36)37)31-17(3)20-5-4-6-20/h11-13,16-20H,4-10,14-15H2,1-3H3,(H,36,37)(H,31,32,33)/t17-,18?,19?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid has a molecular weight of 508.64 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is sourced from PubChem (CID 90317794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).