2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide

C21H26N8O2S — CID 146500973

IUPAC2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3cccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C21H26N8O2S/c1-14-16(4-3-5-22-14)26-20(31)17-13-23-21(32-17)27-18-12-19(25-15(2)24-18)29-8-6-28(7-9-29)10-11-30/h3-5,12-13,30H,6-11H2,1-2H3,(H,26,31)(H,23,24,25,27)
InChIKeyGMTZLHADUFDDDN-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.06
Rot. Bonds7

About 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide

2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide (PubChem CID 146500973) has the molecular formula C21H26N8O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide
PubChem CID146500973
Molecular FormulaC21H26N8O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3cccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C21H26N8O2S/c1-14-16(4-3-5-22-14)26-20(31)17-13-23-21(32-17)27-18-12-19(25-15(2)24-18)29-8-6-28(7-9-29)10-11-30/h3-5,12-13,30H,6-11H2,1-2H3,(H,26,31)(H,23,24,25,27)
InChIKeyGMTZLHADUFDDDN-UHFFFAOYSA-N
XLogP2.06
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide (CID 146500973) is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3cccnc3C)s2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide?
The InChIKey is GMTZLHADUFDDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2S/c1-14-16(4-3-5-22-14)26-20(31)17-13-23-21(32-17)27-18-12-19(25-15(2)24-18)29-8-6-28(7-9-29)10-11-30/h3-5,12-13,30H,6-11H2,1-2H3,(H,26,31)(H,23,24,25,27).
What are the key properties of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide?
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methyl-3-pyridinyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 146500973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).