(E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine

C25H27N7O — CID 144794405

IUPAC(E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine
SMILESC=C1CCn2c1c(-c1cnc3ccccc3c1)c1c(N)ncnc12.CN(C)C/C=C/C(N)=O
InChIInChI=1S/C19H15N5.C6H12N2O/c1-11-6-7-24-17(11)15(16-18(20)22-10-23-19(16)24)13-8-12-4-2-3-5-14(12)21-9-13;1-8(2)5-3-4-6(7)9/h2-5,8-10H,1,6-7H2,(H2,20,22,23);3-4H,5H2,1-2H3,(H2,7,9)/b;4-3+
InChIKeyKJIQSPRKFODFGJ-SCBDLNNBSA-N
MW441.54 g/mol
LogP3.24
Rot. Bonds4

About (E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine

(E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine (PubChem CID 144794405) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is (E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine.

Molecular Properties

Compound Name(E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine
PubChem CID144794405
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name(E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine
SMILESC=C1CCn2c1c(-c1cnc3ccccc3c1)c1c(N)ncnc12.CN(C)C/C=C/C(N)=O
InChIInChI=1S/C19H15N5.C6H12N2O/c1-11-6-7-24-17(11)15(16-18(20)22-10-23-19(16)24)13-8-12-4-2-3-5-14(12)21-9-13;1-8(2)5-3-4-6(7)9/h2-5,8-10H,1,6-7H2,(H2,20,22,23);3-4H,5H2,1-2H3,(H2,7,9)/b;4-3+
InChIKeyKJIQSPRKFODFGJ-SCBDLNNBSA-N
XLogP3.24
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide
CID 144794388
N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-4-[methyl(propan-2-yl)amino]but-2-enamide
CID 142747809
N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-N-methylprop-2-enamide
CID 121433749
6-methyl-5-quinolin-3-yl-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-amine;prop-2-enamide
CID 144794394
(4-amino-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl)-tert-butylcarbamic acid
CID 121293423
[(8R)-4-amino-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-tert-butylcarbamic acid
CID 121293422
tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate
CID 175855078
(4-amino-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[5,4-b]indolizin-8-yl)carbamic acid
CID 121433770
N-[(13S)-6-amino-8-quinolin-3-yl-1,3,5-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-yl]prop-2-enamide
CID 71721598
(8R)-8-ethyl-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-4-amine
CID 121298996
4-amino-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-6-ol
CID 144794407
8-N-methyl-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizine-4,8-diamine
CID 86711284

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine?
The IUPAC name of (E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine (CID 144794405) is (E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine.
What is the SMILES notation for (E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine?
The canonical SMILES for (E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine is C=C1CCn2c1c(-c1cnc3ccccc3c1)c1c(N)ncnc12.CN(C)C/C=C/C(N)=O.
What is the InChIKey of (E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine?
The InChIKey is KJIQSPRKFODFGJ-SCBDLNNBSA-N. The full InChI is InChI=1S/C19H15N5.C6H12N2O/c1-11-6-7-24-17(11)15(16-18(20)22-10-23-19(16)24)13-8-12-4-2-3-5-14(12)21-9-13;1-8(2)5-3-4-6(7)9/h2-5,8-10H,1,6-7H2,(H2,20,22,23);3-4H,5H2,1-2H3,(H2,7,9)/b;4-3+.
What are the key properties of (E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine?
(E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine has a molecular weight of 441.54 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine is sourced from PubChem (CID 144794405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).