3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione

C28H34N6O3 — CID 156837203

IUPAC3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione
SMILESCC(C)N1CCN(Cc2ccc(CNc3cccc4ncn(C5CCC(=O)NC5=O)c(=O)c34)cc2)CC1
InChIInChI=1S/C28H34N6O3/c1-19(2)33-14-12-32(13-15-33)17-21-8-6-20(7-9-21)16-29-22-4-3-5-23-26(22)28(37)34(18-30-23)24-10-11-25(35)31-27(24)36/h3-9,18-19,24,29H,10-17H2,1-2H3,(H,31,35,36)
InChIKeyHHJMJSAFVDGDCD-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.51
Rot. Bonds7

About 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione

3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione (PubChem CID 156837203) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione
PubChem CID156837203
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione
SMILESCC(C)N1CCN(Cc2ccc(CNc3cccc4ncn(C5CCC(=O)NC5=O)c(=O)c34)cc2)CC1
InChIInChI=1S/C28H34N6O3/c1-19(2)33-14-12-32(13-15-33)17-21-8-6-20(7-9-21)16-29-22-4-3-5-23-26(22)28(37)34(18-30-23)24-10-11-25(35)31-27(24)36/h3-9,18-19,24,29H,10-17H2,1-2H3,(H,31,35,36)
InChIKeyHHJMJSAFVDGDCD-UHFFFAOYSA-N
XLogP2.51
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 156837309
(3S)-3-(5-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 129210548
3-(5-fluoro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 156837320
3-[2-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]methylamino]-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 168859118
4-[[4-(azonan-1-ylmethyl)phenyl]methylamino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 174350229
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione
CID 170002551
3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 142748655
3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162728998
3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione;4-[4-[[4-[[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile;3-fluoro-4-[4-[(4-formylphenyl)methyl]piperazin-1-yl]benzonitrile
CID 160543843
(3R)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159987516
4-[[4-[(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146195503
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
CID 146195469

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione (CID 156837203) is 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione is CC(C)N1CCN(Cc2ccc(CNc3cccc4ncn(C5CCC(=O)NC5=O)c(=O)c34)cc2)CC1.
What is the InChIKey of 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione?
The InChIKey is HHJMJSAFVDGDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-19(2)33-14-12-32(13-15-33)17-21-8-6-20(7-9-21)16-29-22-4-3-5-23-26(22)28(37)34(18-30-23)24-10-11-25(35)31-27(24)36/h3-9,18-19,24,29H,10-17H2,1-2H3,(H,31,35,36).
What are the key properties of 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione?
3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 502.62 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 156837203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).