ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate

C22H25FN6O2 — CID 133394226

IUPACethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1N1CCN(c2ccnc(N(C)C)n2)CC1
InChIInChI=1S/C22H25FN6O2/c1-4-31-21(30)17-14-25-18-6-5-15(23)13-16(18)20(17)29-11-9-28(10-12-29)19-7-8-24-22(26-19)27(2)3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyRKNOWEHEEKDUKR-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.73
Rot. Bonds5

About ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate

ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate (PubChem CID 133394226) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
PubChem CID133394226
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Nameethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1N1CCN(c2ccnc(N(C)C)n2)CC1
InChIInChI=1S/C22H25FN6O2/c1-4-31-21(30)17-14-25-18-6-5-15(23)13-16(18)20(17)29-11-9-28(10-12-29)19-7-8-24-22(26-19)27(2)3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyRKNOWEHEEKDUKR-UHFFFAOYSA-N
XLogP2.73
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-amino-6,7,8,9-tetrahydro-2-methyl-4-phenylbenzo(1,8)naphthyridine-3-carboxylate
CID 6918662
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
4-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-3-carboxylic acid phenyl ester
CID 11358905
4-(4-Phenethyl-piperazin-1-yl)-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine-10-carboxylic acid methyl ester
CID 10454772
ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244
5-methyl-2-(2-(4-(1-methylpiperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45269247
5-ethyl-2-(2-(4-(1-methylpiperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45271783
Ethyl 5-Amino-2-methyl-6,7,8,9-tetrahydrobenzo(b)(1,8)naphthyridine-3-carboxylate
CID 46861819
Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
ethyl 5-[[5-[(1S)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyridine-2-carboxylate
CID 68078822

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate (CID 133394226) is ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1N1CCN(c2ccnc(N(C)C)n2)CC1.
What is the InChIKey of ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate?
The InChIKey is RKNOWEHEEKDUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-4-31-21(30)17-14-25-18-6-5-15(23)13-16(18)20(17)29-11-9-28(10-12-29)19-7-8-24-22(26-19)27(2)3/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate?
ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-6-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 133394226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).