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

C19H21N9O2 — CID 137223664

IUPAC6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(N)ncn1)c1cc(-c2nc3nc(C(C)(C)C)ncc3[nH]2)no1
InChIInChI=1S/C19H21N9O2/c1-9(24-17(29)11-6-14(20)23-8-22-11)13-5-10(28-30-13)15-25-12-7-21-18(19(2,3)4)27-16(12)26-15/h5-9H,1-4H3,(H,24,29)(H2,20,22,23)(H,21,25,26,27)
InChIKeyWJJCSRIZIZNOJG-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.17
Rot. Bonds4

About 6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide

6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide (PubChem CID 137223664) has the molecular formula C19H21N9O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
PubChem CID137223664
Molecular FormulaC19H21N9O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(N)ncn1)c1cc(-c2nc3nc(C(C)(C)C)ncc3[nH]2)no1
InChIInChI=1S/C19H21N9O2/c1-9(24-17(29)11-6-14(20)23-8-22-11)13-5-10(28-30-13)15-25-12-7-21-18(19(2,3)4)27-16(12)26-15/h5-9H,1-4H3,(H,24,29)(H2,20,22,23)(H,21,25,26,27)
InChIKeyWJJCSRIZIZNOJG-UHFFFAOYSA-N
XLogP2.17
TPSA161.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide (CID 137223664) is 6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide is CC(NC(=O)c1cc(N)ncn1)c1cc(-c2nc3nc(C(C)(C)C)ncc3[nH]2)no1.
What is the InChIKey of 6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide?
The InChIKey is WJJCSRIZIZNOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N9O2/c1-9(24-17(29)11-6-14(20)23-8-22-11)13-5-10(28-30-13)15-25-12-7-21-18(19(2,3)4)27-16(12)26-15/h5-9H,1-4H3,(H,24,29)(H2,20,22,23)(H,21,25,26,27).
What are the key properties of 6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide?
6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide has a molecular weight of 407.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 137223664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).