[1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol

C38H46N12O5S2 — CID 137417864

About [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol

[1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol (PubChem CID 137417864) has the molecular formula C38H46N12O5S2 and a molecular weight of 815.00 g/mol. Its IUPAC name is [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol.

Molecular Properties

• Compound Name: [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol
• PubChem CID: 137417864
• Molecular Formula: C38H46N12O5S2
• Molecular Weight: 815.00 g/mol
• Exact Mass: 814.32
• IUPAC Name: [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol
• SMILES: Cc1nn2cc(CS(C)(=O)=Nc3cc(N4CCOC[C@H]4C)nc(-n4c(CO)nc5ccccc54)n3)ccc2c1-c1nc(N=S(C)(C)=O)cc(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C38H46N12O5S2/c1-24-21-54-15-13-47(24)33-17-31(45-56(4,5)52)40-37(42-33)36-26(3)44-49-19-27(11-12-30(36)49)23-57(6,53)46-32-18-34(48-14-16-55-22-25(48)2)43-38(41-32)50-29-10-8-7-9-28(29)39-35(50)20-51/h7-12,17-19,24-25,51H,13-16,20-23H2,1-6H3/t24-,25-,57?/m1/s1
• InChIKey: WBYOFEPQEDQATC-SBKDYQFOSA-N
• XLogP: 4.46
• TPSA: 190.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.00
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol?

The IUPAC name of [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol (CID 137417864) is [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol.

What is the SMILES notation for [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol?

The canonical SMILES for [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol is Cc1nn2cc(CS(C)(=O)=Nc3cc(N4CCOC[C@H]4C)nc(-n4c(CO)nc5ccccc54)n3)ccc2c1-c1nc(N=S(C)(C)=O)cc(N2CCOC[C@H]2C)n1.

What is the InChIKey of [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol?

The InChIKey is WBYOFEPQEDQATC-SBKDYQFOSA-N. The full InChI is InChI=1S/C38H46N12O5S2/c1-24-21-54-15-13-47(24)33-17-31(45-56(4,5)52)40-37(42-33)36-26(3)44-49-19-27(11-12-30(36)49)23-57(6,53)46-32-18-34(48-14-16-55-22-25(48)2)43-38(41-32)50-29-10-8-7-9-28(29)39-35(50)20-51/h7-12,17-19,24-25,51H,13-16,20-23H2,1-6H3/t24-,25-,57?/m1/s1.

What are the key properties of [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol?

[1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol has a molecular weight of 815.00 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methylpyrazolo[1,5-a]pyridin-6-yl]methyl-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]methanol is sourced from PubChem (CID 137417864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).