7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C22H26FN7O3 — CID 59461724

IUPAC7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H](CC(C)(C)C)C(N)=O)n3ncnc3n2)ccc1F
InChIInChI=1S/C22H26FN7O3/c1-12-7-13(5-6-14(12)23)10-25-19(32)15-8-17(30-21(29-15)26-11-27-30)20(33)28-16(18(24)31)9-22(2,3)4/h5-8,11,16H,9-10H2,1-4H3,(H2,24,31)(H,25,32)(H,28,33)/t16-/m1/s1
InChIKeyPYXZYGBJTKKCCD-MRXNPFEDSA-N
MW455.49 g/mol
LogP1.52
Rot. Bonds7

About 7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461724) has the molecular formula C22H26FN7O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461724
Molecular FormulaC22H26FN7O3
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC Name7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H](CC(C)(C)C)C(N)=O)n3ncnc3n2)ccc1F
InChIInChI=1S/C22H26FN7O3/c1-12-7-13(5-6-14(12)23)10-25-19(32)15-8-17(30-21(29-15)26-11-27-30)20(33)28-16(18(24)31)9-22(2,3)4/h5-8,11,16H,9-10H2,1-4H3,(H2,24,31)(H,25,32)(H,28,33)/t16-/m1/s1
InChIKeyPYXZYGBJTKKCCD-MRXNPFEDSA-N
XLogP1.52
TPSA144.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462500
7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59463006
7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59463008
7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine
CID 161155857
(2R)-2-amino-2-phenylacetamide;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 159632161
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461285
7-N-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460782
7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70320605
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 71173091
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate
CID 59462232
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460729
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075

Frequently Asked Questions

What is the IUPAC name of 7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461724) is 7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H](CC(C)(C)C)C(N)=O)n3ncnc3n2)ccc1F.
What is the InChIKey of 7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is PYXZYGBJTKKCCD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26FN7O3/c1-12-7-13(5-6-14(12)23)10-25-19(32)15-8-17(30-21(29-15)26-11-27-30)20(33)28-16(18(24)31)9-22(2,3)4/h5-8,11,16H,9-10H2,1-4H3,(H2,24,31)(H,25,32)(H,28,33)/t16-/m1/s1.
What are the key properties of 7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 455.49 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(2R)-1-amino-4,4-dimethyl-1-oxopentan-2-yl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).