ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide

C30H40N8O3S — CID 170725605

IUPACethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide
SMILESCC.Cc1cc(Nc2cc3nc(-c4cccc(C(=O)N(C)C)c4)sc3cn2)nc(N2CCN(CCOCCO)CC2)n1
InChIInChI=1S/C28H34N8O3S.C2H6/c1-19-15-25(33-28(30-19)36-9-7-35(8-10-36)11-13-39-14-12-37)32-24-17-22-23(18-29-24)40-26(31-22)20-5-4-6-21(16-20)27(38)34(2)3;1-2/h4-6,15-18,37H,7-14H2,1-3H3,(H,29,30,32,33);1-2H3
InChIKeyXKKONZQKPNSRAS-UHFFFAOYSA-N
MW592.77 g/mol
LogP4.06
Rot. Bonds10

About ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide

ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide (PubChem CID 170725605) has the molecular formula C30H40N8O3S and a molecular weight of 592.77 g/mol. Its IUPAC name is ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Nameethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide
PubChem CID170725605
Molecular FormulaC30H40N8O3S
Molecular Weight592.77 g/mol
Exact Mass592.29
IUPAC Nameethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide
SMILESCC.Cc1cc(Nc2cc3nc(-c4cccc(C(=O)N(C)C)c4)sc3cn2)nc(N2CCN(CCOCCO)CC2)n1
InChIInChI=1S/C28H34N8O3S.C2H6/c1-19-15-25(33-28(30-19)36-9-7-35(8-10-36)11-13-39-14-12-37)32-24-17-22-23(18-29-24)40-26(31-22)20-5-4-6-21(16-20)27(38)34(2)3;1-2/h4-6,15-18,37H,7-14H2,1-3H3,(H,29,30,32,33);1-2H3
InChIKeyXKKONZQKPNSRAS-UHFFFAOYSA-N
XLogP4.06
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide (CID 170725605) is ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide is CC.Cc1cc(Nc2cc3nc(-c4cccc(C(=O)N(C)C)c4)sc3cn2)nc(N2CCN(CCOCCO)CC2)n1.
What is the InChIKey of ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is XKKONZQKPNSRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3S.C2H6/c1-19-15-25(33-28(30-19)36-9-7-35(8-10-36)11-13-39-14-12-37)32-24-17-22-23(18-29-24)40-26(31-22)20-5-4-6-21(16-20)27(38)34(2)3;1-2/h4-6,15-18,37H,7-14H2,1-3H3,(H,29,30,32,33);1-2H3.
What are the key properties of ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide?
ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 592.77 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[6-[[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 170725605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).