3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one

C24H33FN6O — CID 110265794

IUPAC3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
SMILESCNc1nc(C2CCCN(C(=O)CCN(C)c3cccc(F)c3)C2)nc2c1CCN(C)C2
InChIInChI=1S/C24H33FN6O/c1-26-24-20-9-12-29(2)16-21(20)27-23(28-24)17-6-5-11-31(15-17)22(32)10-13-30(3)19-8-4-7-18(25)14-19/h4,7-8,14,17H,5-6,9-13,15-16H2,1-3H3,(H,26,27,28)
InChIKeyNOSPBMMRMZVIJP-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.88
Rot. Bonds6

About 3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one

3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 110265794) has the molecular formula C24H33FN6O and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
PubChem CID110265794
Molecular FormulaC24H33FN6O
Molecular Weight440.57 g/mol
Exact Mass440.27
IUPAC Name3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
SMILESCNc1nc(C2CCCN(C(=O)CCN(C)c3cccc(F)c3)C2)nc2c1CCN(C)C2
InChIInChI=1S/C24H33FN6O/c1-26-24-20-9-12-29(2)16-21(20)27-23(28-24)17-6-5-11-31(15-17)22(32)10-13-30(3)19-8-4-7-18(25)14-19/h4,7-8,14,17H,5-6,9-13,15-16H2,1-3H3,(H,26,27,28)
InChIKeyNOSPBMMRMZVIJP-UHFFFAOYSA-N
XLogP2.88
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 124977005
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
3-(3-chlorophenyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 92624743
3-(2-methoxy-N-methylanilino)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 124987538
3-(1H-indol-3-yl)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 127251923
[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]-phenylmethanone
CID 92636376
[1-(2-fluorophenyl)cyclopentyl]-[(2S)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92622950
(3-cyclohexyl-1,2-oxazol-5-yl)-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 110265764
1-[(3R)-3-[4-(methylamino)-7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92623692
3-(3-fluoro-N-methylanilino)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 92622268
1-[3-[4-(methylamino)-7-(pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110265726
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one (CID 110265794) is 3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one is CNc1nc(C2CCCN(C(=O)CCN(C)c3cccc(F)c3)C2)nc2c1CCN(C)C2.
What is the InChIKey of 3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is NOSPBMMRMZVIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O/c1-26-24-20-9-12-29(2)16-21(20)27-23(28-24)17-6-5-11-31(15-17)22(32)10-13-30(3)19-8-4-7-18(25)14-19/h4,7-8,14,17H,5-6,9-13,15-16H2,1-3H3,(H,26,27,28).
What are the key properties of 3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one?
3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 440.57 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-N-methylanilino)-1-[3-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110265794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).