2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

C21H26FN5O — CID 95836494

IUPAC2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCNc1nc([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)nc2c1CCNC2
InChIInChI=1S/C21H26FN5O/c1-23-20-16-9-10-24-13-17(16)25-21(26-20)18-4-2-3-11-27(18)19(28)12-14-5-7-15(22)8-6-14/h5-8,18,24H,2-4,9-13H2,1H3,(H,23,25,26)/t18-/m1/s1
InChIKeyQEKNVFYPIUHHCW-GOSISDBHSA-N
MW383.47 g/mol
LogP2.60
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 95836494) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID95836494
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCNc1nc([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)nc2c1CCNC2
InChIInChI=1S/C21H26FN5O/c1-23-20-16-9-10-24-13-17(16)25-21(26-20)18-4-2-3-11-27(18)19(28)12-14-5-7-15(22)8-6-14/h5-8,18,24H,2-4,9-13H2,1H3,(H,23,25,26)/t18-/m1/s1
InChIKeyQEKNVFYPIUHHCW-GOSISDBHSA-N
XLogP2.60
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-(dimethylamino)-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110262476
1-[2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 110268715
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92623055
1-[2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110082221
2-(4-fluorophenyl)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 127251909
N-methyl-2-(1-methylpyrrolidin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 155901618
N-benzyl-2-[(2S)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-N-propan-2-ylacetamide
CID 95836518
2-cyclopentyl-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 105491818
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 92622931
3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92622925
1-[2-(1-acetylpiperidin-2-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone
CID 110262505
1-[(2S)-2-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95840022

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 95836494) is 2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is CNc1nc([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)nc2c1CCNC2.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is QEKNVFYPIUHHCW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26FN5O/c1-23-20-16-9-10-24-13-17(16)25-21(26-20)18-4-2-3-11-27(18)19(28)12-14-5-7-15(22)8-6-14/h5-8,18,24H,2-4,9-13H2,1H3,(H,23,25,26)/t18-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 383.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(2R)-2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95836494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).