1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one

C18H28N6O — CID 56913427

IUPAC1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESNc1nc2c(c(N3CCC(CN4CCCC4=O)CC3)n1)CCNCC2
InChIInChI=1S/C18H28N6O/c19-18-21-15-4-8-20-7-3-14(15)17(22-18)23-10-5-13(6-11-23)12-24-9-1-2-16(24)25/h13,20H,1-12H2,(H2,19,21,22)
InChIKeyFYBSNXYGVFHEOE-UHFFFAOYSA-N
MW344.46 g/mol
LogP0.59
Rot. Bonds3

About 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 56913427) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID56913427
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESNc1nc2c(c(N3CCC(CN4CCCC4=O)CC3)n1)CCNCC2
InChIInChI=1S/C18H28N6O/c19-18-21-15-4-8-20-7-3-14(15)17(22-18)23-10-5-13(6-11-23)12-24-9-1-2-16(24)25/h13,20H,1-12H2,(H2,19,21,22)
InChIKeyFYBSNXYGVFHEOE-UHFFFAOYSA-N
XLogP0.59
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 71696040
[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclobutylmethanone
CID 89752448
1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 89752453
1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropan-1-one
CID 71696042
N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 73350529
1-{[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 46988620
N-{1-[2-(Dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-YL]piperidin-4-YL}acetamide
CID 50961015
8-[2-(Dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
CID 50983075
N-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 56707526
N-methyl-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 56713366
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56884354
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56886469

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one (CID 56913427) is 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one is Nc1nc2c(c(N3CCC(CN4CCCC4=O)CC3)n1)CCNCC2.
What is the InChIKey of 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is FYBSNXYGVFHEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c19-18-21-15-4-8-20-7-3-14(15)17(22-18)23-10-5-13(6-11-23)12-24-9-1-2-16(24)25/h13,20H,1-12H2,(H2,19,21,22).
What are the key properties of 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 344.46 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 56913427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).