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

C22H24N9O2+ — CID 136592058

IUPACN-[(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
SMILESC[C@@H](NC(=O)c1ncnc2c1ccn2C)c1cc(-c2[nH]c3cnc(C(C)(C)C)nc3[nH+]2)no1
InChIInChI=1S/C22H23N9O2/c1-11(26-20(32)16-12-6-7-31(5)19(12)25-10-24-16)15-8-13(30-33-15)17-27-14-9-23-21(22(2,3)4)29-18(14)28-17/h6-11H,1-5H3,(H,26,32)(H,23,27,28,29)/p+1/t11-/m1/s1
InChIKeyHXWQWYJWLZPRDV-LLVKDONJSA-O
MW446.50 g/mol
LogP2.50
Rot. Bonds4

About 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

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 (PubChem CID 136592058) has the molecular formula C22H24N9O2+ and a molecular weight of 446.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID136592058
Molecular FormulaC22H24N9O2+
Molecular Weight446.50 g/mol
Exact Mass446.20
IUPAC NameN-[(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
SMILESC[C@@H](NC(=O)c1ncnc2c1ccn2C)c1cc(-c2[nH]c3cnc(C(C)(C)C)nc3[nH+]2)no1
InChIInChI=1S/C22H23N9O2/c1-11(26-20(32)16-12-6-7-31(5)19(12)25-10-24-16)15-8-13(30-33-15)17-27-14-9-23-21(22(2,3)4)29-18(14)28-17/h6-11H,1-5H3,(H,26,32)(H,23,27,28,29)/p+1/t11-/m1/s1
InChIKeyHXWQWYJWLZPRDV-LLVKDONJSA-O
XLogP2.50
TPSA141.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-5-(aminomethyl)-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 137223633
6-amino-N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 137223664
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-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25151251
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
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
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-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136715375
4,7-dimethylpyrrolo[2,3-d]pyrimidine
CID 58526542

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)c1ncnc2c1ccn2C)c1cc(-c2[nH]c3cnc(C(C)(C)C)nc3[nH+]2)no1.
What is the InChIKey of 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?
The InChIKey is HXWQWYJWLZPRDV-LLVKDONJSA-O. The full InChI is InChI=1S/C22H23N9O2/c1-11(26-20(32)16-12-6-7-31(5)19(12)25-10-24-16)15-8-13(30-33-15)17-27-14-9-23-21(22(2,3)4)29-18(14)28-17/h6-11H,1-5H3,(H,26,32)(H,23,27,28,29)/p+1/t11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.50 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136592058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).