6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine

C29H26F3N7O — CID 146522872

IUPAC6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cc2cn[nH]c2cn1
InChIInChI=1S/C29H26F3N7O/c1-18-3-5-25-27(24(18)6-4-22-13-20-15-34-36-26(20)16-33-22)40-37-28(25)35-23-12-19(11-21(14-23)29(30,31)32)17-39-9-7-38(2)8-10-39/h3,5,11-16H,7-10,17H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyAFVJQEPCYZTLME-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.32
Rot. Bonds4

About 6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine

6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine (PubChem CID 146522872) has the molecular formula C29H26F3N7O and a molecular weight of 545.57 g/mol. Its IUPAC name is 6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine
PubChem CID146522872
Molecular FormulaC29H26F3N7O
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC Name6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cc2cn[nH]c2cn1
InChIInChI=1S/C29H26F3N7O/c1-18-3-5-25-27(24(18)6-4-22-13-20-15-34-36-26(20)16-33-22)40-37-28(25)35-23-12-19(11-21(14-23)29(30,31)32)17-39-9-7-38(2)8-10-39/h3,5,11-16H,7-10,17H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyAFVJQEPCYZTLME-UHFFFAOYSA-N
XLogP5.32
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine (CID 146522872) is 6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cc2cn[nH]c2cn1.
What is the InChIKey of 6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine?
The InChIKey is AFVJQEPCYZTLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c1-18-3-5-25-27(24(18)6-4-22-13-20-15-34-36-26(20)16-33-22)40-37-28(25)35-23-12-19(11-21(14-23)29(30,31)32)17-39-9-7-38(2)8-10-39/h3,5,11-16H,7-10,17H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of 6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine?
6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine has a molecular weight of 545.57 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).