(Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid

C29H31F4N9O2 — CID 134467556

IUPAC(Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid
SMILESCC(c1ccccn1)N(C)c1nc2nc(/C(N)=N/C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C29H31F4N9O2/c1-15(18-7-6-8-18)36-24-22-25(39-26(38-24)23(34)37-28(43)44)40-27(41(3)16(2)21-9-4-5-12-35-21)42(22)14-17-10-11-19(20(30)13-17)29(31,32)33/h4-5,9-13,15-16,18H,6-8,14H2,1-3H3,(H2,34,37)(H,43,44)(H,36,38,39)/t15-,16?/m1/s1
InChIKeyCQRMIRRCRYXUTM-AAFJCEBUSA-N
MW613.62 g/mol
LogP5.61
Rot. Bonds9

About (Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid

(Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid (PubChem CID 134467556) has the molecular formula C29H31F4N9O2 and a molecular weight of 613.62 g/mol. Its IUPAC name is (Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid
PubChem CID134467556
Molecular FormulaC29H31F4N9O2
Molecular Weight613.62 g/mol
Exact Mass613.25
IUPAC Name(Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid
SMILESCC(c1ccccn1)N(C)c1nc2nc(/C(N)=N/C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C29H31F4N9O2/c1-15(18-7-6-8-18)36-24-22-25(39-26(38-24)23(34)37-28(43)44)40-27(41(3)16(2)21-9-4-5-12-35-21)42(22)14-17-10-11-19(20(30)13-17)29(31,32)33/h4-5,9-13,15-16,18H,6-8,14H2,1-3H3,(H2,34,37)(H,43,44)(H,36,38,39)/t15-,16?/m1/s1
InChIKeyCQRMIRRCRYXUTM-AAFJCEBUSA-N
XLogP5.61
TPSA147.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid with MolForge

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Related Compounds

6-(1-cyclobutylethylamino)-8-[propyl(1-pyridin-2-ylethyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123533141
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-methylamino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632695
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-pyridin-2-ylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318914
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325153
(Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468707
[amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid
CID 123357554
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3,4-dihydro-2H-quinolin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318443
[amino-[6-(1-cyclobutylethylamino)-8-(1,2-dihydroxy-1-phenylethyl)-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 123849195
8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90324992
6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90320150
6-[[(1R)-1-cyclobutylethyl]amino]-8-[cyclopropylmethyl-[(1S)-1-phenylprop-2-ynyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 144678355
6-(1-cyclobutylethylamino)-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123939862

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid (CID 134467556) is (Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid is CC(c1ccccn1)N(C)c1nc2nc(/C(N)=N/C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid?
The InChIKey is CQRMIRRCRYXUTM-AAFJCEBUSA-N. The full InChI is InChI=1S/C29H31F4N9O2/c1-15(18-7-6-8-18)36-24-22-25(39-26(38-24)23(34)37-28(43)44)40-27(41(3)16(2)21-9-4-5-12-35-21)42(22)14-17-10-11-19(20(30)13-17)29(31,32)33/h4-5,9-13,15-16,18H,6-8,14H2,1-3H3,(H2,34,37)(H,43,44)(H,36,38,39)/t15-,16?/m1/s1.
What are the key properties of (Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid?
(Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid has a molecular weight of 613.62 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-[methyl(1-pyridin-2-ylethyl)amino]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 134467556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).