1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C25H36N6O — CID 92625490

IUPAC1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc([C@H]3CCCN(C)C3)nc(NCCCN(C)c3ccccc3)c2C1
InChIInChI=1S/C25H36N6O/c1-19(32)31-16-12-23-22(18-31)25(28-24(27-23)20-9-7-14-29(2)17-20)26-13-8-15-30(3)21-10-5-4-6-11-21/h4-6,10-11,20H,7-9,12-18H2,1-3H3,(H,26,27,28)/t20-/m0/s1
InChIKeyIXHKJUNEHUKDRT-FQEVSTJZSA-N
MW436.60 g/mol
LogP3.13
Rot. Bonds7

About 1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92625490) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID92625490
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc([C@H]3CCCN(C)C3)nc(NCCCN(C)c3ccccc3)c2C1
InChIInChI=1S/C25H36N6O/c1-19(32)31-16-12-23-22(18-31)25(28-24(27-23)20-9-7-14-29(2)17-20)26-13-8-15-30(3)21-10-5-4-6-11-21/h4-6,10-11,20H,7-9,12-18H2,1-3H3,(H,26,27,28)/t20-/m0/s1
InChIKeyIXHKJUNEHUKDRT-FQEVSTJZSA-N
XLogP3.13
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone with MolForge

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Related Compounds

1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92625491
1-[4-(4-hydroxypiperidin-1-yl)-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92625622
1-[(3R)-3-[4-[2-(3-methoxyphenyl)ethylamino]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92636137
1-[(3R)-3-[4-(methylamino)-6-(2-phenylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95832291
3-(2-methoxyphenyl)-1-[4-(methylamino)-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92624607
[(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-(1-methylpiperidin-3-yl)-4-[(3-propan-2-yloxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 110225682
2-cyclohexyl-1-[4-(methylamino)-2-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110262174
3-methyl-N-[3-(N-methylanilino)propyl]piperidine-1-carboxamide
CID 115583169
N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N'-phenylpropane-1,3-diamine
CID 62655954
1-[2-[1-[4-(methoxymethyl)benzoyl]piperidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110262335
2-[3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 110262327

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 92625490) is 1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc([C@H]3CCCN(C)C3)nc(NCCCN(C)c3ccccc3)c2C1.
What is the InChIKey of 1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is IXHKJUNEHUKDRT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H36N6O/c1-19(32)31-16-12-23-22(18-31)25(28-24(27-23)20-9-7-14-29(2)17-20)26-13-8-15-30(3)21-10-5-4-6-11-21/h4-6,10-11,20H,7-9,12-18H2,1-3H3,(H,26,27,28)/t20-/m0/s1.
What are the key properties of 1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 436.60 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(N-methylanilino)propylamino]-2-[(3S)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92625490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).