4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

C19H23N5OS — CID 73053624

IUPAC4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C1CCC(Nc2ncnc3sc4ccc(C(N)=O)cc4c23)CC1
InChIInChI=1S/C19H23N5OS/c1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18/h3,8-10,12-13H,4-7H2,1-2H3,(H2,20,25)(H,21,22,23)
InChIKeyLDSJKMNCVRZHMR-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.23
Rot. Bonds4

About 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 73053624) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID73053624
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C1CCC(Nc2ncnc3sc4ccc(C(N)=O)cc4c23)CC1
InChIInChI=1S/C19H23N5OS/c1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18/h3,8-10,12-13H,4-7H2,1-2H3,(H2,20,25)(H,21,22,23)
InChIKeyLDSJKMNCVRZHMR-UHFFFAOYSA-N
XLogP3.23
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 73053624) is 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C1CCC(Nc2ncnc3sc4ccc(C(N)=O)cc4c23)CC1.
What is the InChIKey of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LDSJKMNCVRZHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18/h3,8-10,12-13H,4-7H2,1-2H3,(H2,20,25)(H,21,22,23).
What are the key properties of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 73053624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).