3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide

C34H37N9OS — CID 167520218

About 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide

3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide (PubChem CID 167520218) has the molecular formula C34H37N9OS and a molecular weight of 619.80 g/mol. Its IUPAC name is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide
• PubChem CID: 167520218
• Molecular Formula: C34H37N9OS
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.28
• IUPAC Name: 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide
• SMILES: Cc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(N)=O)n2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C34H37N9OS/c1-19-10-29(40-41-32(19)39-33-37-26-6-4-5-7-27(26)45-33)42(3)28-9-8-24(30(38-28)31(35)44)25-17-36-43(20(25)2)18-34-14-21-11-22(15-34)13-23(12-21)16-34/h4-10,17,21-23H,11-16,18H2,1-3H3,(H2,35,44)(H,37,39,41)
• InChIKey: DCIPNVPTFMXLEP-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide?

The IUPAC name of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide (CID 167520218) is 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide.

What is the SMILES notation for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide?

The canonical SMILES for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide is Cc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(N)=O)n2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide?

The InChIKey is DCIPNVPTFMXLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N9OS/c1-19-10-29(40-41-32(19)39-33-37-26-6-4-5-7-27(26)45-33)42(3)28-9-8-24(30(38-28)31(35)44)25-17-36-43(20(25)2)18-34-14-21-11-22(15-34)13-23(12-21)16-34/h4-10,17,21-23H,11-16,18H2,1-3H3,(H2,35,44)(H,37,39,41).

What are the key properties of 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide?

3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide has a molecular weight of 619.80 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]pyridine-2-carboxamide is sourced from PubChem (CID 167520218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).