1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide

C23H21FN6O — CID 122685385

IUPAC1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
SMILESNC(=O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CCCC2
InChIInChI=1S/C23H21FN6O/c24-15-6-3-5-14(11-15)12-26-22-17-7-1-2-9-19(17)28-23(29-22)30-20-10-4-8-16(21(25)31)18(20)13-27-30/h3-6,8,10-11,13H,1-2,7,9,12H2,(H2,25,31)(H,26,28,29)
InChIKeyVEUIFTGWFLUTML-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.54
Rot. Bonds5

About 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide

1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide (PubChem CID 122685385) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
PubChem CID122685385
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
SMILESNC(=O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CCCC2
InChIInChI=1S/C23H21FN6O/c24-15-6-3-5-14(11-15)12-26-22-17-7-1-2-9-19(17)28-23(29-22)30-20-10-4-8-16(21(25)31)18(20)13-27-30/h3-6,8,10-11,13H,1-2,7,9,12H2,(H2,25,31)(H,26,28,29)
InChIKeyVEUIFTGWFLUTML-UHFFFAOYSA-N
XLogP3.54
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240020
[1-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazol-4-yl]boronic acid
CID 145205676
1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 118239636
1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid
CID 118239963
1-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240054
6-fluoro-1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240334
1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 122685405
[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205980
1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide
CID 73051760
[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]indazol-4-yl]methanol
CID 118240310
1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide
CID 118240673
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide?
The IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide (CID 122685385) is 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide is NC(=O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CCCC2.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide?
The InChIKey is VEUIFTGWFLUTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c24-15-6-3-5-14(11-15)12-26-22-17-7-1-2-9-19(17)28-23(29-22)30-20-10-4-8-16(21(25)31)18(20)13-27-30/h3-6,8,10-11,13H,1-2,7,9,12H2,(H2,25,31)(H,26,28,29).
What are the key properties of 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide?
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide is sourced from PubChem (CID 122685385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).