4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C24H28FN5O4 — CID 18540734

IUPAC4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCOc1cc2nc(N(C)CC3(c4ccc(F)cc4)CCN(C(=O)O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C24H28FN5O4/c1-29(22-27-18-13-20(34-3)19(33-2)12-17(18)21(26)28-22)14-24(15-4-6-16(25)7-5-15)8-10-30(11-9-24)23(31)32/h4-7,12-13H,8-11,14H2,1-3H3,(H,31,32)(H2,26,27,28)
InChIKeyCCELHBVBQJOHPE-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.52
Rot. Bonds6

About 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 18540734) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID18540734
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC Name4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCOc1cc2nc(N(C)CC3(c4ccc(F)cc4)CCN(C(=O)O)CC3)nc(N)c2cc1OC
InChIInChI=1S/C24H28FN5O4/c1-29(22-27-18-13-20(34-3)19(33-2)12-17(18)21(26)28-22)14-24(15-4-6-16(25)7-5-15)8-10-30(11-9-24)23(31)32/h4-7,12-13H,8-11,14H2,1-3H3,(H,31,32)(H2,26,27,28)
InChIKeyCCELHBVBQJOHPE-UHFFFAOYSA-N
XLogP3.52
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 18540734) is 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is COc1cc2nc(N(C)CC3(c4ccc(F)cc4)CCN(C(=O)O)CC3)nc(N)c2cc1OC.
What is the InChIKey of 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is CCELHBVBQJOHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-29(22-27-18-13-20(34-3)19(33-2)12-17(18)21(26)28-22)14-24(15-4-6-16(25)7-5-15)8-10-30(11-9-24)23(31)32/h4-7,12-13H,8-11,14H2,1-3H3,(H,31,32)(H2,26,27,28).
What are the key properties of 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 469.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 18540734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).