2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine

C24H17ClF3N7O — CID 53467362

About 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine

2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine (PubChem CID 53467362) has the molecular formula C24H17ClF3N7O and a molecular weight of 511.90 g/mol. Its IUPAC name is 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine
• PubChem CID: 53467362
• Molecular Formula: C24H17ClF3N7O
• Molecular Weight: 511.90 g/mol
• Exact Mass: 511.11
• IUPAC Name: 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine
• SMILES: COc1cncc(-c2c(N)nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(Cl)ccc43)nc2N)c1
• InChI: InChI=1S/C24H17ClF3N7O/c1-36-13-6-11(9-31-10-13)20-22(29)32-24(33-23(20)30)35-19-5-2-12(25)7-15(19)18(34-35)8-14-16(26)3-4-17(27)21(14)28/h2-7,9-10H,8H2,1H3,(H4,29,30,32,33)
• InChIKey: AKMZCGAOBLEPAE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 117.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.90
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?

The IUPAC name of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine (CID 53467362) is 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?

The canonical SMILES for 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine is COc1cncc(-c2c(N)nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(Cl)ccc43)nc2N)c1.

What is the InChIKey of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?

The InChIKey is AKMZCGAOBLEPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N7O/c1-36-13-6-11(9-31-10-13)20-22(29)32-24(33-23(20)30)35-19-5-2-12(25)7-15(19)18(34-35)8-14-16(26)3-4-17(27)21(14)28/h2-7,9-10H,8H2,1H3,(H4,29,30,32,33).

What are the key properties of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?

2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine has a molecular weight of 511.90 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(5-methoxy-3-pyridinyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 53467362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).