(2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C24H29N5O2S — CID 123413149

IUPAC(2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCc1cnc(Nc2ncnc3sc4c(c23)CCC(C(=O)N2CC(C)OC(C)C2)C4)cc1C
InChIInChI=1S/C24H29N5O2S/c1-13-7-20(25-9-14(13)2)28-22-21-18-6-5-17(8-19(18)32-23(21)27-12-26-22)24(30)29-10-15(3)31-16(4)11-29/h7,9,12,15-17H,5-6,8,10-11H2,1-4H3,(H,25,26,27,28)
InChIKeyXIDBPPGNMVMJDI-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.19
Rot. Bonds3

About (2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

(2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 123413149) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID123413149
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name(2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCc1cnc(Nc2ncnc3sc4c(c23)CCC(C(=O)N2CC(C)OC(C)C2)C4)cc1C
InChIInChI=1S/C24H29N5O2S/c1-13-7-20(25-9-14(13)2)28-22-21-18-6-5-17(8-19(18)32-23(21)27-12-26-22)24(30)29-10-15(3)31-16(4)11-29/h7,9,12,15-17H,5-6,8,10-11H2,1-4H3,(H,25,26,27,28)
InChIKeyXIDBPPGNMVMJDI-UHFFFAOYSA-N
XLogP4.19
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The IUPAC name of (2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 123413149) is (2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is Cc1cnc(Nc2ncnc3sc4c(c23)CCC(C(=O)N2CC(C)OC(C)C2)C4)cc1C.
What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is XIDBPPGNMVMJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-13-7-20(25-9-14(13)2)28-22-21-18-6-5-17(8-19(18)32-23(21)27-12-26-22)24(30)29-10-15(3)31-16(4)11-29/h7,9,12,15-17H,5-6,8,10-11H2,1-4H3,(H,25,26,27,28).
What are the key properties of (2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
(2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 451.60 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylmorpholin-4-yl)-[4-[(4,5-dimethyl-2-pyridinyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 123413149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).