4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol

C24H25N5OS — CID 73357167

IUPAC4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Cc3ccccc3)cc(Nc3nc4ccccc4s3)n2)CC1
InChIInChI=1S/C24H25N5OS/c30-19-12-10-17(11-13-19)25-23-26-18(14-16-6-2-1-3-7-16)15-22(28-23)29-24-27-20-8-4-5-9-21(20)31-24/h1-9,15,17,19,30H,10-14H2,(H2,25,26,27,28,29)
InChIKeyCLAFAHXMXSENJP-UHFFFAOYSA-N
MW431.57 g/mol
LogP5.14
Rot. Bonds6

About 4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 73357167) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID73357167
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(Cc3ccccc3)cc(Nc3nc4ccccc4s3)n2)CC1
InChIInChI=1S/C24H25N5OS/c30-19-12-10-17(11-13-19)25-23-26-18(14-16-6-2-1-3-7-16)15-22(28-23)29-24-27-20-8-4-5-9-21(20)31-24/h1-9,15,17,19,30H,10-14H2,(H2,25,26,27,28,29)
InChIKeyCLAFAHXMXSENJP-UHFFFAOYSA-N
XLogP5.14
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

2-[[6-Benzyl-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazole-6-carbonitrile
CID 46912279
4-[[4-Benzyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46913758
4-[[4-Benzyl-6-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 73346554
trans-4-{[4-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-6-(phenylmethyl)-2-pyrimidinyl]amino}cyclohexanol
CID 73348034
4-[[4-Benzyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 73349574
trans-4-[[4-[(6-Ethyl-2-benzothiazolyl)amino]-6-(phenylmethyl)-2-pyrimidinyl]amino]cyclohexanol
CID 73352604
4-[[4-Benzyl-6-[(5-ethyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46912278
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-methyl-pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570251
(1R,2S,3R,5R)-3-[[2-anilino-5-(1,3-benzothiazol-2-yl)-6-methyl-pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570534
4-[[4-Benzyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 73348028
4-[[4-Benzyl-6-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 73351136
trans-4-{[4-{[6-(Methyloxy)-1,3-benzothiazol-2-yl]amino}-6-(phenylmethyl)-2-pyrimidinyl]amino}cyclohexanol
CID 73352600

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol (CID 73357167) is 4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Cc3ccccc3)cc(Nc3nc4ccccc4s3)n2)CC1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is CLAFAHXMXSENJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c30-19-12-10-17(11-13-19)25-23-26-18(14-16-6-2-1-3-7-16)15-22(28-23)29-24-27-20-8-4-5-9-21(20)31-24/h1-9,15,17,19,30H,10-14H2,(H2,25,26,27,28,29).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 431.57 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-ylamino)-6-benzylpyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 73357167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).