2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one

C22H28N4O3 — CID 139610317

IUPAC2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one
SMILESC/C=C\C(Nc1nc2c(c(=O)[nH]1)COC2)Oc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C22H28N4O3/c1-2-7-20(24-22-23-19-15-28-14-18(19)21(27)25-22)29-17-9-6-8-16(12-17)13-26-10-4-3-5-11-26/h2,6-9,12,20H,3-5,10-11,13-15H2,1H3,(H2,23,24,25,27)/b7-2-
InChIKeyVLYBUZQBTFNUKZ-UQCOIBPSSA-N
MW396.49 g/mol
LogP3.18
Rot. Bonds7

About 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one

2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one (PubChem CID 139610317) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one
PubChem CID139610317
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one
SMILESC/C=C\C(Nc1nc2c(c(=O)[nH]1)COC2)Oc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C22H28N4O3/c1-2-7-20(24-22-23-19-15-28-14-18(19)21(27)25-22)29-17-9-6-8-16(12-17)13-26-10-4-3-5-11-26/h2,6-9,12,20H,3-5,10-11,13-15H2,1H3,(H2,23,24,25,27)/b7-2-
InChIKeyVLYBUZQBTFNUKZ-UQCOIBPSSA-N
XLogP3.18
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 139610341
2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 139610318
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763941
N,N-dimethyl-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3H-benzimidazole-5-carboxamide
CID 21294545
[3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate
CID 67782221
2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683639
5-[(3-methoxyphenyl)methyl]-1,5-diazacycloundecan-2-one
CID 110201407
ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate
CID 14326694
(2R)-1-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 143915546
[3-(piperidin-1-ylmethyl)phenyl] N,N-diethylcarbamate
CID 10924256
N-cyclohexyl-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22195059
5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one
CID 152781855

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one (CID 139610317) is 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one is C/C=C\C(Nc1nc2c(c(=O)[nH]1)COC2)Oc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one?
The InChIKey is VLYBUZQBTFNUKZ-UQCOIBPSSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-7-20(24-22-23-19-15-28-14-18(19)21(27)25-22)29-17-9-6-8-16(12-17)13-26-10-4-3-5-11-26/h2,6-9,12,20H,3-5,10-11,13-15H2,1H3,(H2,23,24,25,27)/b7-2-.
What are the key properties of 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one?
2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one has a molecular weight of 396.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 139610317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).