6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide

C48H32F2N10O — CID 145293426

IUPAC6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide
SMILESNC(=O)c1ccc2cc(CNc3nc(-c4cc5ncccc5cc4-c4ncnc(NCc5ccc6cnccc6c5)c4F)nc(-c4ccc5ncccc5c4)c3F)ccc2c1
InChIInChI=1S/C48H32F2N10O/c49-41-43(34-11-12-39-32(20-34)3-1-14-53-39)59-46(60-48(41)56-24-27-5-7-30-19-35(45(51)61)10-9-29(30)17-27)38-22-40-33(4-2-15-54-40)21-37(38)44-42(50)47(58-26-57-44)55-23-28-6-8-36-25-52-16-13-31(36)18-28/h1-22,25-26H,23-24H2,(H2,51,61)(H,55,57,58)(H,56,59,60)
InChIKeyXWWCGQJPHHTWDT-UHFFFAOYSA-N
MW802.85 g/mol
LogP9.67
Rot. Bonds10

About 6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide

6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide (PubChem CID 145293426) has the molecular formula C48H32F2N10O and a molecular weight of 802.85 g/mol. Its IUPAC name is 6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide
PubChem CID145293426
Molecular FormulaC48H32F2N10O
Molecular Weight802.85 g/mol
Exact Mass802.27
IUPAC Name6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide
SMILESNC(=O)c1ccc2cc(CNc3nc(-c4cc5ncccc5cc4-c4ncnc(NCc5ccc6cnccc6c5)c4F)nc(-c4ccc5ncccc5c4)c3F)ccc2c1
InChIInChI=1S/C48H32F2N10O/c49-41-43(34-11-12-39-32(20-34)3-1-14-53-39)59-46(60-48(41)56-24-27-5-7-30-19-35(45(51)61)10-9-29(30)17-27)38-22-40-33(4-2-15-54-40)21-37(38)44-42(50)47(58-26-57-44)55-23-28-6-8-36-25-52-16-13-31(36)18-28/h1-22,25-26H,23-24H2,(H2,51,61)(H,55,57,58)(H,56,59,60)
InChIKeyXWWCGQJPHHTWDT-UHFFFAOYSA-N
XLogP9.67
TPSA157.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.85
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide with MolForge

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
VX-984
CID 72188357
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 11510392
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086078
N-(4-methyl-3-(2-(methylamino)quinazolin-6-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 16086091
4-methyl-N-(2-methyl-3-4-methyl-N-(2-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086099
2-fluoro-4-methyl-5-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086110
5-(2-aminoquinazolin-6-yl)-2-fluoro-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086111
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(3-morpholinopropylamino)quinazolin-6-yl)benzamide
CID 16086116

Frequently Asked Questions

What is the IUPAC name of 6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide?
The IUPAC name of 6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide (CID 145293426) is 6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for 6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide?
The canonical SMILES for 6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide is NC(=O)c1ccc2cc(CNc3nc(-c4cc5ncccc5cc4-c4ncnc(NCc5ccc6cnccc6c5)c4F)nc(-c4ccc5ncccc5c4)c3F)ccc2c1.
What is the InChIKey of 6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide?
The InChIKey is XWWCGQJPHHTWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F2N10O/c49-41-43(34-11-12-39-32(20-34)3-1-14-53-39)59-46(60-48(41)56-24-27-5-7-30-19-35(45(51)61)10-9-29(30)17-27)38-22-40-33(4-2-15-54-40)21-37(38)44-42(50)47(58-26-57-44)55-23-28-6-8-36-25-52-16-13-31(36)18-28/h1-22,25-26H,23-24H2,(H2,51,61)(H,55,57,58)(H,56,59,60).
What are the key properties of 6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide?
6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide has a molecular weight of 802.85 g/mol, XLogP of 9.67, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[5-fluoro-2-[6-[5-fluoro-6-(isoquinolin-6-ylmethylamino)pyrimidin-4-yl]quinolin-7-yl]-6-quinolin-6-ylpyrimidin-4-yl]amino]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 145293426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).