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

C24H23ClN10O2 — CID 137223651

IUPACN-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1cc(-c2nc3nc(C(C)(C)C)ncc3[nH]2)no1
InChIInChI=1S/C24H23ClN10O2/c1-12(30-22(36)18-17(25)21(29-11-28-18)31-13-5-7-26-8-6-13)16-9-14(35-37-16)19-32-15-10-27-23(24(2,3)4)34-20(15)33-19/h5-12H,1-4H3,(H,30,36)(H,26,28,29,31)(H,27,32,33,34)
InChIKeyUSEVNDFAXXCZIB-UHFFFAOYSA-N
MW518.97 g/mol
LogP4.38
Rot. Bonds6

About 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

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 (PubChem CID 137223651) has the molecular formula C24H23ClN10O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide
PubChem CID137223651
Molecular FormulaC24H23ClN10O2
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC NameN-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1cc(-c2nc3nc(C(C)(C)C)ncc3[nH]2)no1
InChIInChI=1S/C24H23ClN10O2/c1-12(30-22(36)18-17(25)21(29-11-28-18)31-13-5-7-26-8-6-13)16-9-14(35-37-16)19-32-15-10-27-23(24(2,3)4)34-20(15)33-19/h5-12H,1-4H3,(H,30,36)(H,26,28,29,31)(H,27,32,33,34)
InChIKeyUSEVNDFAXXCZIB-UHFFFAOYSA-N
XLogP4.38
TPSA160.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 137223664
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-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
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-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-[5-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide
CID 137249496
2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 159256980
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)c1ncnc(Nc2ccncc2)c1Cl)c1cc(-c2nc3nc(C(C)(C)C)ncc3[nH]2)no1.
What is the InChIKey of 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?
The InChIKey is USEVNDFAXXCZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN10O2/c1-12(30-22(36)18-17(25)21(29-11-28-18)31-13-5-7-26-8-6-13)16-9-14(35-37-16)19-32-15-10-27-23(24(2,3)4)34-20(15)33-19/h5-12H,1-4H3,(H,30,36)(H,26,28,29,31)(H,27,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 518.97 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137223651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).