2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide

C41H45N15O3S2 — CID 91462437

IUPAC2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide
SMILESCC(C)NC(=O)CN1CCN(C(CC(N)=O)(C(=O)N(c2cc(-c3nccs3)nc(-c3ccccn3)n2)c2cc(-c3nccs3)nc(-c3ccccn3)n2)N2CCNCC2)CC1
InChIInChI=1S/C41H45N15O3S2/c1-27(2)48-35(58)26-53-17-19-55(20-18-53)41(25-32(42)57,54-15-11-43-12-16-54)40(59)56(33-23-30(38-46-13-21-60-38)49-36(51-33)28-7-3-5-9-44-28)34-24-31(39-47-14-22-61-39)50-37(52-34)29-8-4-6-10-45-29/h3-10,13-14,21-24,27,43H,11-12,15-20,25-26H2,1-2H3,(H2,42,57)(H,48,58)
InChIKeyXQMBYUPBPMJIQZ-UHFFFAOYSA-N
MW860.05 g/mol
LogP2.92
Rot. Bonds14

About 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide

2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide (PubChem CID 91462437) has the molecular formula C41H45N15O3S2 and a molecular weight of 860.05 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide.

Molecular Properties

Compound Name2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide
PubChem CID91462437
Molecular FormulaC41H45N15O3S2
Molecular Weight860.05 g/mol
Exact Mass859.33
IUPAC Name2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide
SMILESCC(C)NC(=O)CN1CCN(C(CC(N)=O)(C(=O)N(c2cc(-c3nccs3)nc(-c3ccccn3)n2)c2cc(-c3nccs3)nc(-c3ccccn3)n2)N2CCNCC2)CC1
InChIInChI=1S/C41H45N15O3S2/c1-27(2)48-35(58)26-53-17-19-55(20-18-53)41(25-32(42)57,54-15-11-43-12-16-54)40(59)56(33-23-30(38-46-13-21-60-38)49-36(51-33)28-7-3-5-9-44-28)34-24-31(39-47-14-22-61-39)50-37(52-34)29-8-4-6-10-45-29/h3-10,13-14,21-24,27,43H,11-12,15-20,25-26H2,1-2H3,(H2,42,57)(H,48,58)
InChIKeyXQMBYUPBPMJIQZ-UHFFFAOYSA-N
XLogP2.92
TPSA217.37 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.05
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide with MolForge

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Related Compounds

2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide
CID 139269470
2-(4,4-difluoropiperidin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
CID 57428377
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methyl-2-pyridinyl)-1,3-thiazol-2-amine;4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide
CID 144984093
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(5-methyl-2-pyridinyl)-1,3-thiazol-2-amine;2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide
CID 144984129
2-(2-((6-Methylpyridin-2-yl)amino)thiazol-4-yl)-1-(4-(pyrimidin-2-yl)piperazin-1-yl)ethanone
CID 49677964
2-(2,5-dimethylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
CID 57428345
2-(3,5-dimethylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
CID 57428346
2-(4-phenylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
CID 57428347
2-(4-methylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
CID 57428349
2-(4-benzylpiperazin-1-yl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
CID 57428350
2-morpholin-4-yl-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
CID 57428351
2-piperidin-1-yl-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
CID 57428353

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide?
The IUPAC name of 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide (CID 91462437) is 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide.
What is the SMILES notation for 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide?
The canonical SMILES for 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide is CC(C)NC(=O)CN1CCN(C(CC(N)=O)(C(=O)N(c2cc(-c3nccs3)nc(-c3ccccn3)n2)c2cc(-c3nccs3)nc(-c3ccccn3)n2)N2CCNCC2)CC1.
What is the InChIKey of 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide?
The InChIKey is XQMBYUPBPMJIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N15O3S2/c1-27(2)48-35(58)26-53-17-19-55(20-18-53)41(25-32(42)57,54-15-11-43-12-16-54)40(59)56(33-23-30(38-46-13-21-60-38)49-36(51-33)28-7-3-5-9-44-28)34-24-31(39-47-14-22-61-39)50-37(52-34)29-8-4-6-10-45-29/h3-10,13-14,21-24,27,43H,11-12,15-20,25-26H2,1-2H3,(H2,42,57)(H,48,58).
What are the key properties of 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide?
2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide has a molecular weight of 860.05 g/mol, XLogP of 2.92, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide is sourced from PubChem (CID 91462437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).