5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine

C27H24ClF2N7O — CID 118962677

About 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine

5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine (PubChem CID 118962677) has the molecular formula C27H24ClF2N7O and a molecular weight of 535.99 g/mol. Its IUPAC name is 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine
• PubChem CID: 118962677
• Molecular Formula: C27H24ClF2N7O
• Molecular Weight: 535.99 g/mol
• Exact Mass: 535.17
• IUPAC Name: 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(CCN)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C27H24ClF2N7O/c1-2-38-17-11-21(29)19(22(30)12-17)15-37-24-6-4-3-5-18(24)25(36-37)27-33-13-16(7-9-31)26(35-27)34-23-8-10-32-14-20(23)28/h3-6,8,10-14H,2,7,9,15,31H2,1H3,(H,32,33,34,35)
• InChIKey: MPYORQJMITZMPD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 103.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.99
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?

The IUPAC name of 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine (CID 118962677) is 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine.

What is the SMILES notation for 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?

The canonical SMILES for 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(CCN)c(Nc4ccncc4Cl)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?

The InChIKey is MPYORQJMITZMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N7O/c1-2-38-17-11-21(29)19(22(30)12-17)15-37-24-6-4-3-5-18(24)25(36-37)27-33-13-16(7-9-31)26(35-27)34-23-8-10-32-14-20(23)28/h3-6,8,10-14H,2,7,9,15,31H2,1H3,(H,32,33,34,35).

What are the key properties of 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?

5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine has a molecular weight of 535.99 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminoethyl)-N-(3-chloro-4-pyridinyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 118962677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).