2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C26H29N9O3S — CID 164547098

IUPAC2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(NC(=O)CN(C)C2CCOCC2)cc1NC(=O)c1cnn2cc(-c3cnn(C(C)C#N)c3)sc12
InChIInChI=1S/C26H29N9O3S/c1-16(9-27)34-13-18(10-29-34)23-14-35-26(39-23)21(12-30-35)25(37)32-22-8-19(11-28-17(22)2)31-24(36)15-33(3)20-4-6-38-7-5-20/h8,10-14,16,20H,4-7,15H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyCYBUZDCTGGLXFS-UHFFFAOYSA-N
MW547.65 g/mol
LogP3.35
Rot. Bonds8

About 2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 164547098) has the molecular formula C26H29N9O3S and a molecular weight of 547.65 g/mol. Its IUPAC name is 2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

Compound Name2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
PubChem CID164547098
Molecular FormulaC26H29N9O3S
Molecular Weight547.65 g/mol
Exact Mass547.21
IUPAC Name2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(NC(=O)CN(C)C2CCOCC2)cc1NC(=O)c1cnn2cc(-c3cnn(C(C)C#N)c3)sc12
InChIInChI=1S/C26H29N9O3S/c1-16(9-27)34-13-18(10-29-34)23-14-35-26(39-23)21(12-30-35)25(37)32-22-8-19(11-28-17(22)2)31-24(36)15-33(3)20-4-6-38-7-5-20/h8,10-14,16,20H,4-7,15H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyCYBUZDCTGGLXFS-UHFFFAOYSA-N
XLogP3.35
TPSA142.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The IUPAC name of 2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 164547098) is 2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.
What is the SMILES notation for 2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The canonical SMILES for 2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is Cc1ncc(NC(=O)CN(C)C2CCOCC2)cc1NC(=O)c1cnn2cc(-c3cnn(C(C)C#N)c3)sc12.
What is the InChIKey of 2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The InChIKey is CYBUZDCTGGLXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3S/c1-16(9-27)34-13-18(10-29-34)23-14-35-26(39-23)21(12-30-35)25(37)32-22-8-19(11-28-17(22)2)31-24(36)15-33(3)20-4-6-38-7-5-20/h8,10-14,16,20H,4-7,15H2,1-3H3,(H,31,36)(H,32,37).
What are the key properties of 2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 547.65 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyanoethyl)pyrazol-4-yl]-N-[2-methyl-5-[[2-[methyl(oxan-4-yl)amino]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 164547098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).