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

C25H35N5O2 — CID 92625491

IUPAC1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(CCCNc2nc([C@@H]3CCCN(C)C3)nc3c2CN(C(C)=O)CC3)cc1
InChIInChI=1S/C25H35N5O2/c1-18(31)30-15-12-23-22(17-30)25(28-24(27-23)20-7-5-14-29(2)16-20)26-13-4-6-19-8-10-21(32-3)11-9-19/h8-11,20H,4-7,12-17H2,1-3H3,(H,26,27,28)/t20-/m1/s1
InChIKeyVMKLGKBETQHVAP-HXUWFJFHSA-N
MW437.59 g/mol
LogP3.24
Rot. Bonds7

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

1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92625491) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID92625491
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(CCCNc2nc([C@@H]3CCCN(C)C3)nc3c2CN(C(C)=O)CC3)cc1
InChIInChI=1S/C25H35N5O2/c1-18(31)30-15-12-23-22(17-30)25(28-24(27-23)20-7-5-14-29(2)16-20)26-13-4-6-19-8-10-21(32-3)11-9-19/h8-11,20H,4-7,12-17H2,1-3H3,(H,26,27,28)/t20-/m1/s1
InChIKeyVMKLGKBETQHVAP-HXUWFJFHSA-N
XLogP3.24
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.24
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-(4-methoxyphenyl)propylamino]-2-[(3R)-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-[(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-[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
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
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
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
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
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
2-[(3S)-3-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 125002506
2-cyclohexyl-1-[4-(methylamino)-2-(1-methylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110262174
1-[(3R)-3-[6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92549101
3-(4-methoxyphenyl)-1-[2-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110262519
(2-methoxy-3-methylphenyl)-[4-(methylamino)-2-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 110265779

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 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) is 1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-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-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is COc1ccc(CCCNc2nc([C@@H]3CCCN(C)C3)nc3c2CN(C(C)=O)CC3)cc1.
What is the InChIKey of 1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is VMKLGKBETQHVAP-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-18(31)30-15-12-23-22(17-30)25(28-24(27-23)20-7-5-14-29(2)16-20)26-13-4-6-19-8-10-21(32-3)11-9-19/h8-11,20H,4-7,12-17H2,1-3H3,(H,26,27,28)/t20-/m1/s1.
What are the key properties of 1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 437.59 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methoxyphenyl)propylamino]-2-[(3R)-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92625491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).