4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

C27H31N5OS — CID 87070553

IUPAC4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCCCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C27H31N5OS/c1-2-6-18-9-14-23-24(16-18)34-27(30-23)32-25-17-21(15-19-7-4-3-5-8-19)29-26(31-25)28-20-10-12-22(33)13-11-20/h3-5,7-9,14,16-17,20,22,33H,2,6,10-13,15H2,1H3,(H2,28,29,30,31,32)
InChIKeyXCMWIHSHIRIVMD-UHFFFAOYSA-N
MW473.65 g/mol
LogP6.09
Rot. Bonds8

About 4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 87070553) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID87070553
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Name4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCCCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1
InChIInChI=1S/C27H31N5OS/c1-2-6-18-9-14-23-24(16-18)34-27(30-23)32-25-17-21(15-19-7-4-3-5-8-19)29-26(31-25)28-20-10-12-22(33)13-11-20/h3-5,7-9,14,16-17,20,22,33H,2,6,10-13,15H2,1H3,(H2,28,29,30,31,32)
InChIKeyXCMWIHSHIRIVMD-UHFFFAOYSA-N
XLogP6.09
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 87070553) is 4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is CCCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(NC4CCC(O)CC4)n3)sc2c1.
What is the InChIKey of 4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is XCMWIHSHIRIVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-2-6-18-9-14-23-24(16-18)34-27(30-23)32-25-17-21(15-19-7-4-3-5-8-19)29-26(31-25)28-20-10-12-22(33)13-11-20/h3-5,7-9,14,16-17,20,22,33H,2,6,10-13,15H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 473.65 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-6-[(6-propyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 87070553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).