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

C22H24N8O3 — CID 90683727

IUPACN-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[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@H](C)CO)c4ncncc34)c2)nn1
InChIInChI=1S/C22H24N8O3/c1-13(2)19-9-29(28-27-19)10-20(32)26-16-4-15(5-23-6-16)21(33)18-8-30(14(3)11-31)22-17(18)7-24-12-25-22/h4-9,12-14,31H,10-11H2,1-3H3,(H,26,32)/t14-/m1/s1
InChIKeyUGQJWGOFWYZQOB-CQSZACIVSA-N
MW448.49 g/mol
LogP1.96
Rot. Bonds8

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

N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide (PubChem CID 90683727) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
PubChem CID90683727
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC NameN-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[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@H](C)CO)c4ncncc34)c2)nn1
InChIInChI=1S/C22H24N8O3/c1-13(2)19-9-29(28-27-19)10-20(32)26-16-4-15(5-23-6-16)21(33)18-8-30(14(3)11-31)22-17(18)7-24-12-25-22/h4-9,12-14,31H,10-11H2,1-3H3,(H,26,32)/t14-/m1/s1
InChIKeyUGQJWGOFWYZQOB-CQSZACIVSA-N
XLogP1.96
TPSA140.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The IUPAC name of N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide (CID 90683727) is N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide.
What is the SMILES notation for N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The canonical SMILES for N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[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@H](C)CO)c4ncncc34)c2)nn1.
What is the InChIKey of N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
The InChIKey is UGQJWGOFWYZQOB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-13(2)19-9-29(28-27-19)10-20(32)26-16-4-15(5-23-6-16)21(33)18-8-30(14(3)11-31)22-17(18)7-24-12-25-22/h4-9,12-14,31H,10-11H2,1-3H3,(H,26,32)/t14-/m1/s1.
What are the key properties of N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide?
N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide has a molecular weight of 448.49 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-propan-2-yltriazol-1-yl)acetamide is sourced from PubChem (CID 90683727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).