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

C22H28N8O2S — CID 146500949

IUPACN-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C22H28N8O2S/c1-14-4-5-23-15(2)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-16(3)25-18)30-8-6-29(7-9-30)10-11-31/h4-5,12-13,31H,6-11H2,1-3H3,(H,28,32)(H,24,25,26,27)
InChIKeyNEHHEDJQRHQOOW-UHFFFAOYSA-N
MW468.59 g/mol
LogP2.36
Rot. Bonds7

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

N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 146500949) has the molecular formula C22H28N8O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID146500949
Molecular FormulaC22H28N8O2S
Molecular Weight468.59 g/mol
Exact Mass468.21
IUPAC NameN-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C22H28N8O2S/c1-14-4-5-23-15(2)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-16(3)25-18)30-8-6-29(7-9-30)10-11-31/h4-5,12-13,31H,6-11H2,1-3H3,(H,28,32)(H,24,25,26,27)
InChIKeyNEHHEDJQRHQOOW-UHFFFAOYSA-N
XLogP2.36
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 146500949) is N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is NEHHEDJQRHQOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2S/c1-14-4-5-23-15(2)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-16(3)25-18)30-8-6-29(7-9-30)10-11-31/h4-5,12-13,31H,6-11H2,1-3H3,(H,28,32)(H,24,25,26,27).
What are the key properties of N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 468.59 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethyl-3-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 146500949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).