N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C41H40F2N12O4S2 — CID 121414612

About N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414612) has the molecular formula C41H40F2N12O4S2 and a molecular weight of 866.98 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 121414612
• Molecular Formula: C41H40F2N12O4S2
• Molecular Weight: 866.98 g/mol
• Exact Mass: 866.27
• IUPAC Name: N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COc1cn2nccc2cc1Nc1nc(Nc2cc3ccnn3cc2OC)c2c3c(sc2n1)CC(C(=O)N(C)CC(F)F)CC3.NC(=O)C1CCc2c(sc3ncncc23)C1
• InChI: InChI=1S/C30H29F2N9O3S.C11H11N3OS/c1-39(15-25(31)32)29(42)16-4-5-19-24(10-16)45-28-26(19)27(35-20-11-17-6-8-33-40(17)13-22(20)43-2)37-30(38-28)36-21-12-18-7-9-34-41(18)14-23(21)44-3;12-10(15)6-1-2-7-8-4-13-5-14-11(8)16-9(7)3-6/h6-9,11-14,16,25H,4-5,10,15H2,1-3H3,(H2,35,36,37,38);4-6H,1-3H2,(H2,12,15)
• InChIKey: SQGNKEVDXAOBRA-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 192.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.98
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414612) is N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cn2nccc2cc1Nc1nc(Nc2cc3ccnn3cc2OC)c2c3c(sc2n1)CC(C(=O)N(C)CC(F)F)CC3.NC(=O)C1CCc2c(sc3ncncc23)C1.

What is the InChIKey of N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is SQGNKEVDXAOBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N9O3S.C11H11N3OS/c1-39(15-25(31)32)29(42)16-4-5-19-24(10-16)45-28-26(19)27(35-20-11-17-6-8-33-40(17)13-22(20)43-2)37-30(38-28)36-21-12-18-7-9-34-41(18)14-23(21)44-3;12-10(15)6-1-2-7-8-4-13-5-14-11(8)16-9(7)3-6/h6-9,11-14,16,25H,4-5,10,15H2,1-3H3,(H2,35,36,37,38);4-6H,1-3H2,(H2,12,15).

What are the key properties of N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 866.98 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-2,4-bis[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).