1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C22H36N6O — CID 56868275

IUPAC1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(C)nc2N2CCCN(CCCN3CCCC3)CC2)C1
InChIInChI=1S/C22H36N6O/c1-18-23-21-17-28(19(2)29)14-7-20(21)22(24-18)27-13-6-12-26(15-16-27)11-5-10-25-8-3-4-9-25/h3-17H2,1-2H3
InChIKeyIYOJGEVYKVEROV-UHFFFAOYSA-N
MW400.57 g/mol
LogP1.69
Rot. Bonds5

About 1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 56868275) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID56868275
Molecular FormulaC22H36N6O
Molecular Weight400.57 g/mol
Exact Mass400.30
IUPAC Name1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(C)nc2N2CCCN(CCCN3CCCC3)CC2)C1
InChIInChI=1S/C22H36N6O/c1-18-23-21-17-28(19(2)29)14-7-20(21)22(24-18)27-13-6-12-26(15-16-27)11-5-10-25-8-3-4-9-25/h3-17H2,1-2H3
InChIKeyIYOJGEVYKVEROV-UHFFFAOYSA-N
XLogP1.69
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone with MolForge

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Related Compounds

1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-morpholin-4-ylethane-1,2-dione
CID 56872115
3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide
CID 50976523
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
CID 134410704
3-(2-ethylimidazol-1-yl)-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)propan-1-one
CID 56874218
N,N,2-trimethyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42786611
2-methyl-1-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 7261849
[4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone
CID 5260777
ethyl 4-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-oxobutanoate
CID 7347691
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline;propane
CID 143604667
2-(3,5-dimethylpyrazol-1-yl)-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)propan-1-one
CID 56877518
1-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-phenylethanone
CID 42786598
ethyl 2-[(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)amino]acetate
CID 5260770

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 56868275) is 1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(C)nc2N2CCCN(CCCN3CCCC3)CC2)C1.
What is the InChIKey of 1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is IYOJGEVYKVEROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O/c1-18-23-21-17-28(19(2)29)14-7-20(21)22(24-18)27-13-6-12-26(15-16-27)11-5-10-25-8-3-4-9-25/h3-17H2,1-2H3.
What are the key properties of 1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 400.57 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 56868275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).