3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide

C14H15N5OS — CID 16752688

IUPAC3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1nc(-c2ncnc3[nH]ccc23)cs1
InChIInChI=1S/C14H15N5OS/c1-8(2)5-11(20)19-14-18-10(6-21-14)12-9-3-4-15-13(9)17-7-16-12/h3-4,6-8H,5H2,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyVNMGPLABULYREB-UHFFFAOYSA-N
MW301.38 g/mol
LogP3.07
Rot. Bonds4

About 3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide

3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 16752688) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide
PubChem CID16752688
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1nc(-c2ncnc3[nH]ccc23)cs1
InChIInChI=1S/C14H15N5OS/c1-8(2)5-11(20)19-14-18-10(6-21-14)12-9-3-4-15-13(9)17-7-16-12/h3-4,6-8H,5H2,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyVNMGPLABULYREB-UHFFFAOYSA-N
XLogP3.07
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide (CID 16752688) is 3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide is CC(C)CC(=O)Nc1nc(-c2ncnc3[nH]ccc23)cs1.
What is the InChIKey of 3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is VNMGPLABULYREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-8(2)5-11(20)19-14-18-10(6-21-14)12-9-3-4-15-13(9)17-7-16-12/h3-4,6-8H,5H2,1-2H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide?
3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 301.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 16752688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).