N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane

C32H44N8S — CID 143167765

IUPACN-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane
SMILESCC.CCCCCCNc1nccc(-c2cnc(Nc3cc(CN4CCN(Cc5ccccc5)CC4)ccn3)s2)n1
InChIInChI=1S/C30H38N8S.C2H6/c1-2-3-4-8-13-32-29-33-15-12-26(35-29)27-21-34-30(39-27)36-28-20-25(11-14-31-28)23-38-18-16-37(17-19-38)22-24-9-6-5-7-10-24;1-2/h5-7,9-12,14-15,20-21H,2-4,8,13,16-19,22-23H2,1H3,(H,31,34,36)(H,32,33,35);1-2H3
InChIKeyKHPULTNXLFUQHJ-UHFFFAOYSA-N
MW572.83 g/mol
LogP7.07
Rot. Bonds13

About N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane

N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane (PubChem CID 143167765) has the molecular formula C32H44N8S and a molecular weight of 572.83 g/mol. Its IUPAC name is N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane.

Molecular Properties

Compound NameN-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane
PubChem CID143167765
Molecular FormulaC32H44N8S
Molecular Weight572.83 g/mol
Exact Mass572.34
IUPAC NameN-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane
SMILESCC.CCCCCCNc1nccc(-c2cnc(Nc3cc(CN4CCN(Cc5ccccc5)CC4)ccn3)s2)n1
InChIInChI=1S/C30H38N8S.C2H6/c1-2-3-4-8-13-32-29-33-15-12-26(35-29)27-21-34-30(39-27)36-28-20-25(11-14-31-28)23-38-18-16-37(17-19-38)22-24-9-6-5-7-10-24;1-2/h5-7,9-12,14-15,20-21H,2-4,8,13,16-19,22-23H2,1H3,(H,31,34,36)(H,32,33,35);1-2H3
InChIKeyKHPULTNXLFUQHJ-UHFFFAOYSA-N
XLogP7.07
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 59295262
4-(4-benzylpiperazin-1-yl)-N-propylpyrimidin-2-amine
CID 112881929
(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone
CID 109159554
4-N-benzyl-2-N-butylpyrimidine-2,4-diamine
CID 112883005
4-N-(1-benzylpiperidin-4-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 117092145
N-pentyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898903
1-benzyl-4-heptylpiperazine
CID 22088087
4-N-butyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112882830
4-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891536
2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid
CID 118429523
N-[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]-5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 87945561
N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine
CID 68730680

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane?
The IUPAC name of N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane (CID 143167765) is N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane.
What is the SMILES notation for N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane?
The canonical SMILES for N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane is CC.CCCCCCNc1nccc(-c2cnc(Nc3cc(CN4CCN(Cc5ccccc5)CC4)ccn3)s2)n1.
What is the InChIKey of N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane?
The InChIKey is KHPULTNXLFUQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8S.C2H6/c1-2-3-4-8-13-32-29-33-15-12-26(35-29)27-21-34-30(39-27)36-28-20-25(11-14-31-28)23-38-18-16-37(17-19-38)22-24-9-6-5-7-10-24;1-2/h5-7,9-12,14-15,20-21H,2-4,8,13,16-19,22-23H2,1H3,(H,31,34,36)(H,32,33,35);1-2H3.
What are the key properties of N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane?
N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane has a molecular weight of 572.83 g/mol, XLogP of 7.07, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzylpiperazin-1-yl)methyl]-2-pyridinyl]-5-[2-(hexylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine;ethane is sourced from PubChem (CID 143167765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).