3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile

C20H26N6O3 — CID 69451149

IUPAC3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile
SMILESCOc1c(C(NCCC#N)C2CCNC2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C20H26N6O3/c1-29-18-14(16(24-9-2-8-21)12-7-10-23-11-12)5-6-15-17(18)25(13-3-4-13)20(28)26(22)19(15)27/h5-6,12-13,16,23-24H,2-4,7,9-11,22H2,1H3
InChIKeyBNLVQTJMFCHHJO-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.37
Rot. Bonds7

About 3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile

3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile (PubChem CID 69451149) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile
PubChem CID69451149
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile
SMILESCOc1c(C(NCCC#N)C2CCNC2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C20H26N6O3/c1-29-18-14(16(24-9-2-8-21)12-7-10-23-11-12)5-6-15-17(18)25(13-3-4-13)20(28)26(22)19(15)27/h5-6,12-13,16,23-24H,2-4,7,9-11,22H2,1H3
InChIKeyBNLVQTJMFCHHJO-UHFFFAOYSA-N
XLogP0.37
TPSA127.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methylamino]propanenitrile
CID 69451145
3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile
CID 58944873
3-amino-1-cyclopropyl-7-[3-(1,2-dihydroxyethyl)piperidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 11372720
3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
CID 69076389
3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
CID 69091782
3-amino-7-[(3R,4S)-3-[(2S)-2-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
CID 67013357
3-amino-7-[(3S)-3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 91486300
3-amino-7-[(3R)-3-[(1S)-1-amino-2-ethoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
CID 67014013
3-amino-7-[3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
CID 69071566
3-amino-7-[(3R)-3-[(1S)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-8-methylquinazoline-2,4-dione
CID 69071560
[(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea
CID 69073896
3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile
CID 69452199

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile?
The IUPAC name of 3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile (CID 69451149) is 3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile?
The canonical SMILES for 3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile is COc1c(C(NCCC#N)C2CCNC2)ccc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile?
The InChIKey is BNLVQTJMFCHHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-29-18-14(16(24-9-2-8-21)12-7-10-23-11-12)5-6-15-17(18)25(13-3-4-13)20(28)26(22)19(15)27/h5-6,12-13,16,23-24H,2-4,7,9-11,22H2,1H3.
What are the key properties of 3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile?
3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile has a molecular weight of 398.47 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)-pyrrolidin-3-ylmethyl]amino]propanenitrile is sourced from PubChem (CID 69451149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).