N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide

C22H25N9O2 — CID 90683759

IUPACN-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
SMILESCC(C)c1cn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4nc(N)ncc34)c2)nn1
InChIInChI=1S/C22H25N9O2/c1-12(2)18-10-30(29-28-18)11-19(32)26-15-5-14(6-24-7-15)20(33)17-9-31(13(3)4)21-16(17)8-25-22(23)27-21/h5-10,12-13H,11H2,1-4H3,(H,26,32)(H2,23,25,27)
InChIKeyOLGQJJKPHSMQPF-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.57
Rot. Bonds7

About N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide

N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide (PubChem CID 90683759) has the molecular formula C22H25N9O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
PubChem CID90683759
Molecular FormulaC22H25N9O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC NameN-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
SMILESCC(C)c1cn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4nc(N)ncc34)c2)nn1
InChIInChI=1S/C22H25N9O2/c1-12(2)18-10-30(29-28-18)11-19(32)26-15-5-14(6-24-7-15)20(33)17-9-31(13(3)4)21-16(17)8-25-22(23)27-21/h5-10,12-13H,11H2,1-4H3,(H,26,32)(H2,23,25,27)
InChIKeyOLGQJJKPHSMQPF-UHFFFAOYSA-N
XLogP2.57
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The IUPAC name of N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide (CID 90683759) is N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide.
What is the SMILES notation for N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The canonical SMILES for N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide is CC(C)c1cn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4nc(N)ncc34)c2)nn1.
What is the InChIKey of N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The InChIKey is OLGQJJKPHSMQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O2/c1-12(2)18-10-30(29-28-18)11-19(32)26-15-5-14(6-24-7-15)20(33)17-9-31(13(3)4)21-16(17)8-25-22(23)27-21/h5-10,12-13H,11H2,1-4H3,(H,26,32)(H2,23,25,27).
What are the key properties of N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide has a molecular weight of 447.50 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide is sourced from PubChem (CID 90683759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).