N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H47N11O2S — CID 167786420

IUPACN-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(CC5(C(C)C)CCCN(C(=O)C6CCN(c7ncnc8sc(C)c(C)c78)CC6)C5)nn4)cc3)c2n1
InChIInChI=1S/C40H47N11O2S/c1-24(2)40(14-7-15-49(21-40)39(53)30-12-16-48(17-13-30)36-34-27(5)28(6)54-38(34)42-23-41-36)22-50-20-33(46-47-50)29-8-10-31(11-9-29)45-37(52)32-19-43-51-26(4)18-25(3)44-35(32)51/h8-11,18-20,23-24,30H,7,12-17,21-22H2,1-6H3,(H,45,52)
InChIKeyBHWCPHLMBPHHFR-UHFFFAOYSA-N
MW745.96 g/mol
LogP6.66
Rot. Bonds8

About N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167786420) has the molecular formula C40H47N11O2S and a molecular weight of 745.96 g/mol. Its IUPAC name is N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167786420
Molecular FormulaC40H47N11O2S
Molecular Weight745.96 g/mol
Exact Mass745.36
IUPAC NameN-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(CC5(C(C)C)CCCN(C(=O)C6CCN(c7ncnc8sc(C)c(C)c78)CC6)C5)nn4)cc3)c2n1
InChIInChI=1S/C40H47N11O2S/c1-24(2)40(14-7-15-49(21-40)39(53)30-12-16-48(17-13-30)36-34-27(5)28(6)54-38(34)42-23-41-36)22-50-20-33(46-47-50)29-8-10-31(11-9-29)45-37(52)32-19-43-51-26(4)18-25(3)44-35(32)51/h8-11,18-20,23-24,30H,7,12-17,21-22H2,1-6H3,(H,45,52)
InChIKeyBHWCPHLMBPHHFR-UHFFFAOYSA-N
XLogP6.66
TPSA139.33 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.96
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167786420) is N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(CC5(C(C)C)CCCN(C(=O)C6CCN(c7ncnc8sc(C)c(C)c78)CC6)C5)nn4)cc3)c2n1.
What is the InChIKey of N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BHWCPHLMBPHHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N11O2S/c1-24(2)40(14-7-15-49(21-40)39(53)30-12-16-48(17-13-30)36-34-27(5)28(6)54-38(34)42-23-41-36)22-50-20-33(46-47-50)29-8-10-31(11-9-29)45-37(52)32-19-43-51-26(4)18-25(3)44-35(32)51/h8-11,18-20,23-24,30H,7,12-17,21-22H2,1-6H3,(H,45,52).
What are the key properties of N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 745.96 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]-3-propan-2-ylpiperidin-3-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167786420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).