4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

C25H35N7O2S — CID 78145664

IUPAC4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(C)n1ccc(Nc2nc(OC3CCC(N(C)C)CC3)c3c4c(sc3n2)CCC(C(N)=O)C4)n1
InChIInChI=1S/C25H35N7O2S/c1-14(2)32-12-11-20(30-32)27-25-28-23(34-17-8-6-16(7-9-17)31(3)4)21-18-13-15(22(26)33)5-10-19(18)35-24(21)29-25/h11-12,14-17H,5-10,13H2,1-4H3,(H2,26,33)(H,27,28,29,30)
InChIKeyJZAHNFFVLGBBFR-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.05
Rot. Bonds7

About 4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 78145664) has the molecular formula C25H35N7O2S and a molecular weight of 497.67 g/mol. Its IUPAC name is 4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID78145664
Molecular FormulaC25H35N7O2S
Molecular Weight497.67 g/mol
Exact Mass497.26
IUPAC Name4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(C)n1ccc(Nc2nc(OC3CCC(N(C)C)CC3)c3c4c(sc3n2)CCC(C(N)=O)C4)n1
InChIInChI=1S/C25H35N7O2S/c1-14(2)32-12-11-20(30-32)27-25-28-23(34-17-8-6-16(7-9-17)31(3)4)21-18-13-15(22(26)33)5-10-19(18)35-24(21)29-25/h11-12,14-17H,5-10,13H2,1-4H3,(H2,26,33)(H,27,28,29,30)
InChIKeyJZAHNFFVLGBBFR-UHFFFAOYSA-N
XLogP4.05
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 78145664) is 4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is CC(C)n1ccc(Nc2nc(OC3CCC(N(C)C)CC3)c3c4c(sc3n2)CCC(C(N)=O)C4)n1.
What is the InChIKey of 4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JZAHNFFVLGBBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2S/c1-14(2)32-12-11-20(30-32)27-25-28-23(34-17-8-6-16(7-9-17)31(3)4)21-18-13-15(22(26)33)5-10-19(18)35-24(21)29-25/h11-12,14-17H,5-10,13H2,1-4H3,(H2,26,33)(H,27,28,29,30).
What are the key properties of 4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 78145664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).