N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide

C20H21N11O2 — CID 135903237

IUPACN-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2c1nnn2C)c1cc(-c2nc3nc(C(C)(C)C)ncc3[nH]2)no1
InChIInChI=1S/C20H21N11O2/c1-9(24-18(32)14-13-17(23-8-22-14)31(5)30-28-13)12-6-10(29-33-12)15-25-11-7-21-19(20(2,3)4)27-16(11)26-15/h6-9H,1-5H3,(H,24,32)(H,21,25,26,27)/t9-/m1/s1
InChIKeyDANANDZWBKGXRS-SECBINFHSA-N
MW447.46 g/mol
LogP1.87
Rot. Bonds4

About N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide

N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 135903237) has the molecular formula C20H21N11O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID135903237
Molecular FormulaC20H21N11O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC NameN-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2c1nnn2C)c1cc(-c2nc3nc(C(C)(C)C)ncc3[nH]2)no1
InChIInChI=1S/C20H21N11O2/c1-9(24-18(32)14-13-17(23-8-22-14)31(5)30-28-13)12-6-10(29-33-12)15-25-11-7-21-19(20(2,3)4)27-16(11)26-15/h6-9H,1-5H3,(H,24,32)(H,21,25,26,27)/t9-/m1/s1
InChIKeyDANANDZWBKGXRS-SECBINFHSA-N
XLogP1.87
TPSA166.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 137223664
6-amino-5-(aminomethyl)-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 137223633
N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide
CID 137223651
N-[(1R)-1-[3-(2-tert-butyl-7H-purin-9-ium-8-yl)-1,2-oxazol-5-yl]ethyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 136592058
6-amino-5-chloro-N-[1-[3-[5-(1-methylcyclopropyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 137223610
6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 137223646
5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide
CID 136502570
6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide
CID 136502592
5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide
CID 136502578
N-[(1S)-1-[3-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxamide
CID 137249528
1-methyl-3-propan-2-yl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 166761039
2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 136502585

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide (CID 135903237) is N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide is C[C@@H](NC(=O)c1ncnc2c1nnn2C)c1cc(-c2nc3nc(C(C)(C)C)ncc3[nH]2)no1.
What is the InChIKey of N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide?
The InChIKey is DANANDZWBKGXRS-SECBINFHSA-N. The full InChI is InChI=1S/C20H21N11O2/c1-9(24-18(32)14-13-17(23-8-22-14)31(5)30-28-13)12-6-10(29-33-12)15-25-11-7-21-19(20(2,3)4)27-16(11)26-15/h6-9H,1-5H3,(H,24,32)(H,21,25,26,27)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide?
N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-3-methyltriazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 135903237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).