4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C27H32ClN7O4S — CID 121359567

About 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359567) has the molecular formula C27H32ClN7O4S and a molecular weight of 586.12 g/mol. Its IUPAC name is 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 121359567
• Molecular Formula: C27H32ClN7O4S
• Molecular Weight: 586.12 g/mol
• Exact Mass: 585.19
• IUPAC Name: 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: Cc1cc(-c2nc3c(cc2Cl)N2CCC(C2)N3C(=O)Nc2cc(OCCCCOC(C)(C)OS)ncn2)ccn1
• InChI: InChI=1S/C27H32ClN7O4S/c1-17-12-18(6-8-29-17)24-20(28)13-21-25(33-24)35(19-7-9-34(21)15-19)26(36)32-22-14-23(31-16-30-22)37-10-4-5-11-38-27(2,3)39-40/h6,8,12-14,16,19,40H,4-5,7,9-11,15H2,1-3H3,(H,30,31,32,36)
• InChIKey: YQDVVQWMHBLPQD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 114.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.12
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The IUPAC name of 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359567) is 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The canonical SMILES for 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1cc(-c2nc3c(cc2Cl)N2CCC(C2)N3C(=O)Nc2cc(OCCCCOC(C)(C)OS)ncn2)ccn1.

What is the InChIKey of 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The InChIKey is YQDVVQWMHBLPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O4S/c1-17-12-18(6-8-29-17)24-20(28)13-21-25(33-24)35(19-7-9-34(21)15-19)26(36)32-22-14-23(31-16-30-22)37-10-4-5-11-38-27(2,3)39-40/h6,8,12-14,16,19,40H,4-5,7,9-11,15H2,1-3H3,(H,30,31,32,36).

What are the key properties of 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 586.12 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-(2-methyl-4-pyridinyl)-N-[6-[4-(2-sulfanyloxypropan-2-yloxy)butoxy]pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121359567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).