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

C22H22N6O2S — CID 90683896

IUPAC4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide
SMILESCC(C)c1csc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n1
InChIInChI=1S/C22H22N6O2S/c1-12(2)18-10-31-22(27-18)21(30)26-15-5-14(6-23-7-15)19(29)17-9-28(13(3)4)20-16(17)8-24-11-25-20/h5-13H,1-4H3,(H,26,30)
InChIKeyYMPWDVHERDVNIW-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.47
Rot. Bonds6

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

4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide (PubChem CID 90683896) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide
PubChem CID90683896
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide
SMILESCC(C)c1csc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n1
InChIInChI=1S/C22H22N6O2S/c1-12(2)18-10-31-22(27-18)21(30)26-15-5-14(6-23-7-15)19(29)17-9-28(13(3)4)20-16(17)8-24-11-25-20/h5-13H,1-4H3,(H,26,30)
InChIKeyYMPWDVHERDVNIW-UHFFFAOYSA-N
XLogP4.47
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide (CID 90683896) is 4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide is CC(C)c1csc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n1.
What is the InChIKey of 4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The InChIKey is YMPWDVHERDVNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-12(2)18-10-31-22(27-18)21(30)26-15-5-14(6-23-7-15)19(29)17-9-28(13(3)4)20-16(17)8-24-11-25-20/h5-13H,1-4H3,(H,26,30).
What are the key properties of 4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 90683896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).