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

C30H42N8O2S — CID 135219993

IUPACN-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3cc(C(N)C4C(C)C(C)C4C)ccc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C30H42N8O2S/c1-17-6-7-22(28(31)27-19(3)18(2)20(27)4)14-23(17)35-29(40)24-16-32-30(41-24)36-25-15-26(34-21(5)33-25)38-10-8-37(9-11-38)12-13-39/h6-7,14-16,18-20,27-28,39H,8-13,31H2,1-5H3,(H,35,40)(H,32,33,34,36)
InChIKeyQRHLQEXAKSOUHY-UHFFFAOYSA-N
MW578.79 g/mol
LogP4.20
Rot. Bonds9

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

N-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 135219993) has the molecular formula C30H42N8O2S and a molecular weight of 578.79 g/mol. Its IUPAC name is N-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID135219993
Molecular FormulaC30H42N8O2S
Molecular Weight578.79 g/mol
Exact Mass578.32
IUPAC NameN-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3cc(C(N)C4C(C)C(C)C4C)ccc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C30H42N8O2S/c1-17-6-7-22(28(31)27-19(3)18(2)20(27)4)14-23(17)35-29(40)24-16-32-30(41-24)36-25-15-26(34-21(5)33-25)38-10-8-37(9-11-38)12-13-39/h6-7,14-16,18-20,27-28,39H,8-13,31H2,1-5H3,(H,35,40)(H,32,33,34,36)
InChIKeyQRHLQEXAKSOUHY-UHFFFAOYSA-N
XLogP4.20
TPSA132.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.79
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 135219993) is N-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-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-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3cc(C(N)C4C(C)C(C)C4C)ccc3C)s2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of N-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is QRHLQEXAKSOUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O2S/c1-17-6-7-22(28(31)27-19(3)18(2)20(27)4)14-23(17)35-29(40)24-16-32-30(41-24)36-25-15-26(34-21(5)33-25)38-10-8-37(9-11-38)12-13-39/h6-7,14-16,18-20,27-28,39H,8-13,31H2,1-5H3,(H,35,40)(H,32,33,34,36).
What are the key properties of N-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 578.79 g/mol, XLogP of 4.20, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[amino-(2,3,4-trimethylcyclobutyl)methyl]-2-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135219993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).