N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide

C37H35F3N8O2 — CID 44596130

IUPACN-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCN1CCC(N(C)c2ccc(Nc3ncc4cc(C#CCNC(=O)c5cccn(Cc6ccc(C(F)(F)F)nc6)c5=O)ccc4n3)cc2)CC1
InChIInChI=1S/C37H35F3N8O2/c1-46-19-15-30(16-20-46)47(2)29-11-9-28(10-12-29)44-36-43-23-27-21-25(7-13-32(27)45-36)5-3-17-41-34(49)31-6-4-18-48(35(31)50)24-26-8-14-33(42-22-26)37(38,39)40/h4,6-14,18,21-23,30H,15-17,19-20,24H2,1-2H3,(H,41,49)(H,43,44,45)
InChIKeyVRRCYWNYZBXIJH-UHFFFAOYSA-N
MW680.74 g/mol
LogP5.31
Rot. Bonds8

About N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide

N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 44596130) has the molecular formula C37H35F3N8O2 and a molecular weight of 680.74 g/mol. Its IUPAC name is N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide
PubChem CID44596130
Molecular FormulaC37H35F3N8O2
Molecular Weight680.74 g/mol
Exact Mass680.28
IUPAC NameN-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide
SMILESCN1CCC(N(C)c2ccc(Nc3ncc4cc(C#CCNC(=O)c5cccn(Cc6ccc(C(F)(F)F)nc6)c5=O)ccc4n3)cc2)CC1
InChIInChI=1S/C37H35F3N8O2/c1-46-19-15-30(16-20-46)47(2)29-11-9-28(10-12-29)44-36-43-23-27-21-25(7-13-32(27)45-36)5-3-17-41-34(49)31-6-4-18-48(35(31)50)24-26-8-14-33(42-22-26)37(38,39)40/h4,6-14,18,21-23,30H,15-17,19-20,24H2,1-2H3,(H,41,49)(H,43,44,45)
InChIKeyVRRCYWNYZBXIJH-UHFFFAOYSA-N
XLogP5.31
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide (CID 44596130) is N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide is CN1CCC(N(C)c2ccc(Nc3ncc4cc(C#CCNC(=O)c5cccn(Cc6ccc(C(F)(F)F)nc6)c5=O)ccc4n3)cc2)CC1.
What is the InChIKey of N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
The InChIKey is VRRCYWNYZBXIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N8O2/c1-46-19-15-30(16-20-46)47(2)29-11-9-28(10-12-29)44-36-43-23-27-21-25(7-13-32(27)45-36)5-3-17-41-34(49)31-6-4-18-48(35(31)50)24-26-8-14-33(42-22-26)37(38,39)40/h4,6-14,18,21-23,30H,15-17,19-20,24H2,1-2H3,(H,41,49)(H,43,44,45).
What are the key properties of N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide?
N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 680.74 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 44596130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).