N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

C24H28N8O2S — CID 42099838

IUPACN-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(N2CCN(c3ncnc4c3cnn4CCNC(=O)c3sc(C)nc3C)CC2)cc1
InChIInChI=1S/C24H28N8O2S/c1-16-21(35-17(2)29-16)24(33)25-8-9-32-23-20(14-28-32)22(26-15-27-23)31-12-10-30(11-13-31)18-4-6-19(34-3)7-5-18/h4-7,14-15H,8-13H2,1-3H3,(H,25,33)
InChIKeyWNWYJJBWNPULMB-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.66
Rot. Bonds7

About N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 42099838) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID42099838
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC NameN-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(N2CCN(c3ncnc4c3cnn4CCNC(=O)c3sc(C)nc3C)CC2)cc1
InChIInChI=1S/C24H28N8O2S/c1-16-21(35-17(2)29-16)24(33)25-8-9-32-23-20(14-28-32)22(26-15-27-23)31-12-10-30(11-13-31)18-4-6-19(34-3)7-5-18/h4-7,14-15H,8-13H2,1-3H3,(H,25,33)
InChIKeyWNWYJJBWNPULMB-UHFFFAOYSA-N
XLogP2.66
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-[[1-(4-Methoxyphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]-1-oxoethyl]amino]-4-thiazolyl]acetic acid ethyl ester
CID 652678
1-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-[1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-ethanone
CID 654294
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetamide
CID 3193819
1-((2,4-dimethylthiazol-5-yl)methyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782334
5-amino-N-[(4-methoxyphenyl)methyl]-7-methyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
CID 155547285
5-(4-Methoxyphenyl)-13-(pyridin-3-ylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57881755
5-(4-Methoxyphenyl)-13-(pyridin-4-ylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57881781
N-[1-(4-methoxyphenyl)-3-piperidin-4-ylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68327717
N-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-(4-methoxyphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328519
N-[1-(4-methoxyphenyl)-3-pyridin-4-ylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328939
6-formamido-N-[1-(4-methoxyphenyl)-3-piperidin-4-ylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90275535
US9777000, Example 3.16
CID 90383350

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 42099838) is N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is COc1ccc(N2CCN(c3ncnc4c3cnn4CCNC(=O)c3sc(C)nc3C)CC2)cc1.
What is the InChIKey of N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is WNWYJJBWNPULMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-16-21(35-17(2)29-16)24(33)25-8-9-32-23-20(14-28-32)22(26-15-27-23)31-12-10-30(11-13-31)18-4-6-19(34-3)7-5-18/h4-7,14-15H,8-13H2,1-3H3,(H,25,33).
What are the key properties of N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42099838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).