4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide

C21H23FN6O3 — CID 3061445

IUPAC4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCOc1cc2nc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H23FN6O3/c1-30-17-11-13-16(12-18(17)31-2)24-20(26-19(13)23)27-7-9-28(10-8-27)21(29)25-15-6-4-3-5-14(15)22/h3-6,11-12H,7-10H2,1-2H3,(H,25,29)(H2,23,24,26)
InChIKeyDMKQEBHVFKNFSZ-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.72
Rot. Bonds4

About 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide

4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 3061445) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID3061445
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCOc1cc2nc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H23FN6O3/c1-30-17-11-13-16(12-18(17)31-2)24-20(26-19(13)23)27-7-9-28(10-8-27)21(29)25-15-6-4-3-5-14(15)22/h3-6,11-12H,7-10H2,1-2H3,(H,25,29)(H2,23,24,26)
InChIKeyDMKQEBHVFKNFSZ-UHFFFAOYSA-N
XLogP2.72
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 71683147
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 13100409
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 54245050
CID 163462957
CID 163462957
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 21183936
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 6604102
benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
CID 67630058
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
CID 137398803
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54438711
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane
CID 143009855

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 3061445) is 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide is COc1cc2nc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc(N)c2cc1OC.
What is the InChIKey of 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is DMKQEBHVFKNFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-30-17-11-13-16(12-18(17)31-2)24-20(26-19(13)23)27-7-9-28(10-8-27)21(29)25-15-6-4-3-5-14(15)22/h3-6,11-12H,7-10H2,1-2H3,(H,25,29)(H2,23,24,26).
What are the key properties of 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.72, 4 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)-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3061445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).