2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C35H41N7OS — CID 166664587

About 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 166664587) has the molecular formula C35H41N7OS and a molecular weight of 607.83 g/mol. Its IUPAC name is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 166664587
• Molecular Formula: C35H41N7OS
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.31
• IUPAC Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1nc(NC(=O)c2cccc3c2CN(c2ccc(-c4cnn(CC56CC7CC(CC(C7)C5)C6)c4C)c(N)n2)CC3)sc1C
• InChI: InChI=1S/C35H41N7OS/c1-20-22(3)44-34(38-20)40-33(43)28-6-4-5-26-9-10-41(18-30(26)28)31-8-7-27(32(36)39-31)29-17-37-42(21(29)2)19-35-14-23-11-24(15-35)13-25(12-23)16-35/h4-8,17,23-25H,9-16,18-19H2,1-3H3,(H2,36,39)(H,38,40,43)
• InChIKey: HAMTXWCJVVILKF-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.83
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 166664587) is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1nc(NC(=O)c2cccc3c2CN(c2ccc(-c4cnn(CC56CC7CC(CC(C7)C5)C6)c4C)c(N)n2)CC3)sc1C.

What is the InChIKey of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is HAMTXWCJVVILKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7OS/c1-20-22(3)44-34(38-20)40-33(43)28-6-4-5-26-9-10-41(18-30(26)28)31-8-7-27(32(36)39-31)29-17-37-42(21(29)2)19-35-14-23-11-24(15-35)13-25(12-23)16-35/h4-8,17,23-25H,9-16,18-19H2,1-3H3,(H2,36,39)(H,38,40,43).

What are the key properties of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 607.83 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-amino-2-pyridinyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 166664587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).