6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

C29H30F4N6O3 — CID 90317535

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCc1cnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(OC(F)(F)F)c(F)c2)cc1C(C)C
InChIInChI=1S/C29H30F4N6O3/c1-14(2)19-11-21(34-12-15(19)3)27-38-25-23(24(36-26(37-25)28(40)41)35-16(4)18-6-5-7-18)39(27)13-17-8-9-22(20(30)10-17)42-29(31,32)33/h8-12,14,16,18H,5-7,13H2,1-4H3,(H,40,41)(H,35,36,37)/t16-/m1/s1
InChIKeyUCYHOZZXPLFIQY-MRXNPFEDSA-N
MW586.59 g/mol
LogP6.70
Rot. Bonds9

About 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (PubChem CID 90317535) has the molecular formula C29H30F4N6O3 and a molecular weight of 586.59 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
PubChem CID90317535
Molecular FormulaC29H30F4N6O3
Molecular Weight586.59 g/mol
Exact Mass586.23
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCc1cnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(OC(F)(F)F)c(F)c2)cc1C(C)C
InChIInChI=1S/C29H30F4N6O3/c1-14(2)19-11-21(34-12-15(19)3)27-38-25-23(24(36-26(37-25)28(40)41)35-16(4)18-6-5-7-18)39(27)13-17-8-9-22(20(30)10-17)42-29(31,32)33/h8-12,14,16,18H,5-7,13H2,1-4H3,(H,40,41)(H,35,36,37)/t16-/m1/s1
InChIKeyUCYHOZZXPLFIQY-MRXNPFEDSA-N
XLogP6.70
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (CID 90317535) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is Cc1cnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(OC(F)(F)F)c(F)c2)cc1C(C)C.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The InChIKey is UCYHOZZXPLFIQY-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H30F4N6O3/c1-14(2)19-11-21(34-12-15(19)3)27-38-25-23(24(36-26(37-25)28(40)41)35-16(4)18-6-5-7-18)39(27)13-17-8-9-22(20(30)10-17)42-29(31,32)33/h8-12,14,16,18H,5-7,13H2,1-4H3,(H,40,41)(H,35,36,37)/t16-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid has a molecular weight of 586.59 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-8-(5-methyl-4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is sourced from PubChem (CID 90317535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).