[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol

C25H26ClN3O3S — CID 70987489

IUPAC[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol
SMILESCOc1ccc(CNc2nc(C3CCC(C(O)O)CC3)nc3sc4ccccc4c23)cc1Cl
InChIInChI=1S/C25H26ClN3O3S/c1-32-19-11-6-14(12-18(19)26)13-27-23-21-17-4-2-3-5-20(17)33-24(21)29-22(28-23)15-7-9-16(10-8-15)25(30)31/h2-6,11-12,15-16,25,30-31H,7-10,13H2,1H3,(H,27,28,29)
InChIKeyGRVYGJVKONMGRL-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.70
Rot. Bonds6

About [4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol

[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol (PubChem CID 70987489) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is [4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol.

Molecular Properties

Compound Name[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol
PubChem CID70987489
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol
SMILESCOc1ccc(CNc2nc(C3CCC(C(O)O)CC3)nc3sc4ccccc4c23)cc1Cl
InChIInChI=1S/C25H26ClN3O3S/c1-32-19-11-6-14(12-18(19)26)13-27-23-21-17-4-2-3-5-20(17)33-24(21)29-22(28-23)15-7-9-16(10-8-15)25(30)31/h2-6,11-12,15-16,25,30-31H,7-10,13H2,1H3,(H,27,28,29)
InChIKeyGRVYGJVKONMGRL-UHFFFAOYSA-N
XLogP5.70
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
CID 18378972
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid
CID 12971879
2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid
CID 22675023
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289612
6-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclohexylthieno[2,3-d]pyrimidin-4-amine
CID 57279027
2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 10165864
3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid
CID 139945746
2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid
CID 22675002
2-[(3-chloro-4-methoxyphenyl)methylamino]-1-cyclopropylethanol
CID 65021909
2-cyclopropyl-6,7-dimethoxy-N-[(4-phenylphenyl)methyl]quinazolin-4-amine
CID 169133029
1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol
CID 10185622
4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid
CID 69182244

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol?
The IUPAC name of [4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol (CID 70987489) is [4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol.
What is the SMILES notation for [4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol?
The canonical SMILES for [4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol is COc1ccc(CNc2nc(C3CCC(C(O)O)CC3)nc3sc4ccccc4c23)cc1Cl.
What is the InChIKey of [4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol?
The InChIKey is GRVYGJVKONMGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-32-19-11-6-14(12-18(19)26)13-27-23-21-17-4-2-3-5-20(17)33-24(21)29-22(28-23)15-7-9-16(10-8-15)25(30)31/h2-6,11-12,15-16,25,30-31H,7-10,13H2,1H3,(H,27,28,29).
What are the key properties of [4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol?
[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol has a molecular weight of 484.02 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]methanediol is sourced from PubChem (CID 70987489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).