4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

C24H25ClN6S — CID 162257227

IUPAC4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(Cc3ccccc3)cc(Cc3nc4ccc(Cl)nc4s3)n2)CC1
InChIInChI=1S/C24H25ClN6S/c25-21-11-10-20-23(31-21)32-22(30-20)14-19-13-18(12-15-4-2-1-3-5-15)28-24(29-19)27-17-8-6-16(26)7-9-17/h1-5,10-11,13,16-17H,6-9,12,14,26H2,(H,27,28,29)
InChIKeyZYTGZYQVHVXKEW-UHFFFAOYSA-N
MW465.03 g/mol
LogP5.00
Rot. Bonds6

About 4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 162257227) has the molecular formula C24H25ClN6S and a molecular weight of 465.03 g/mol. Its IUPAC name is 4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID162257227
Molecular FormulaC24H25ClN6S
Molecular Weight465.03 g/mol
Exact Mass464.15
IUPAC Name4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(Cc3ccccc3)cc(Cc3nc4ccc(Cl)nc4s3)n2)CC1
InChIInChI=1S/C24H25ClN6S/c25-21-11-10-20-23(31-21)32-22(30-20)14-19-13-18(12-15-4-2-1-3-5-15)28-24(29-19)27-17-8-6-16(26)7-9-17/h1-5,10-11,13,16-17H,6-9,12,14,26H2,(H,27,28,29)
InChIKeyZYTGZYQVHVXKEW-UHFFFAOYSA-N
XLogP5.00
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.03
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

4-[[4-benzyl-6-[(7-bromo-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 162074796
4-[[4-[[5-(3-aminopyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol
CID 123765560
1-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]pyrrolidin-2-one
CID 157164786
3-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]methyl]-1,3-benzothiazol-6-yl]-1,3-oxazolidin-2-one
CID 160644699
2-[(6-benzyl-2-fluoropyrimidin-4-yl)methyl]-[1,3]thiazolo[5,4-b]pyridine
CID 161022904
4-[[4-benzyl-6-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46912380
4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87070553
4-[[4-[[(2-methyl-1-morpholin-4-ylpropan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 159211262
N-(4-aminocyclohexyl)-2-benzyl-4-methyl-1,3-thiazole-5-carboxamide
CID 119474665
2-[2-[[6-benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]butanoic acid
CID 87070484
4-N-(4,6-dimethylpyrimidin-2-yl)cyclohexane-1,4-diamine
CID 62319423
4-chloro-N-cyclopropyl-6-ethylpyrimidin-2-amine
CID 82460935

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 162257227) is 4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2nc(Cc3ccccc3)cc(Cc3nc4ccc(Cl)nc4s3)n2)CC1.
What is the InChIKey of 4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is ZYTGZYQVHVXKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6S/c25-21-11-10-20-23(31-21)32-22(30-20)14-19-13-18(12-15-4-2-1-3-5-15)28-24(29-19)27-17-8-6-16(26)7-9-17/h1-5,10-11,13,16-17H,6-9,12,14,26H2,(H,27,28,29).
What are the key properties of 4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 465.03 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-benzyl-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 162257227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).