N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide

C12H12ClN5O — CID 24740491

IUPACN-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(Cl)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C12H12ClN5O/c1-12(2,3)10(19)18-11-16-8(13)7-6(4-14)5-15-9(7)17-11/h5H,1-3H3,(H2,15,16,17,18,19)
InChIKeyOAJHHVVDZGCIPG-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.47
Rot. Bonds1

About N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide

N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide (PubChem CID 24740491) has the molecular formula C12H12ClN5O and a molecular weight of 277.71 g/mol. Its IUPAC name is N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
PubChem CID24740491
Molecular FormulaC12H12ClN5O
Molecular Weight277.71 g/mol
Exact Mass277.07
IUPAC NameN-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(Cl)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C12H12ClN5O/c1-12(2,3)10(19)18-11-16-8(13)7-6(4-14)5-15-9(7)17-11/h5H,1-3H3,(H2,15,16,17,18,19)
InChIKeyOAJHHVVDZGCIPG-UHFFFAOYSA-N
XLogP2.47
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
The IUPAC name of N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide (CID 24740491) is N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nc(Cl)c2c(C#N)c[nH]c2n1.
What is the InChIKey of N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
The InChIKey is OAJHHVVDZGCIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O/c1-12(2,3)10(19)18-11-16-8(13)7-6(4-14)5-15-9(7)17-11/h5H,1-3H3,(H2,15,16,17,18,19).
What are the key properties of N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide?
N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide has a molecular weight of 277.71 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 24740491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).