6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide

C28H31N7O — CID 144794388

IUPAC6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide
SMILESC=C1CCn2c1c(-c1cnc3ccccc3c1)c1c(N)ncnc12.NC(=O)/C=C/CN1CCCCC1
InChIInChI=1S/C19H15N5.C9H16N2O/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;10-9(12)5-4-8-11-6-2-1-3-7-11/h2-5,8-10H,1,6-7H2,(H2,20,22,23);4-5H,1-3,6-8H2,(H2,10,12)/b;5-4+
InChIKeyUIAIIQOWNOKAFB-RCKHEGBHSA-N
MW481.60 g/mol
LogP4.16
Rot. Bonds4

About 6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide

6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide (PubChem CID 144794388) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide
PubChem CID144794388
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide
SMILESC=C1CCn2c1c(-c1cnc3ccccc3c1)c1c(N)ncnc12.NC(=O)/C=C/CN1CCCCC1
InChIInChI=1S/C19H15N5.C9H16N2O/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;10-9(12)5-4-8-11-6-2-1-3-7-11/h2-5,8-10H,1,6-7H2,(H2,20,22,23);4-5H,1-3,6-8H2,(H2,10,12)/b;5-4+
InChIKeyUIAIIQOWNOKAFB-RCKHEGBHSA-N
XLogP4.16
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.16
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

(E)-4-(dimethylamino)but-2-enamide;6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine
CID 144794405
6-methyl-5-quinolin-3-yl-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-amine;prop-2-enamide
CID 144794394
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
N-(4-amino-6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl)-N-methylprop-2-enamide
CID 121433749
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
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
(8R)-8-ethyl-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-4-amine
CID 121298996
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
N-[(8R)-15-amino-17-quinolin-3-yl-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-8-yl]prop-2-enamide
CID 162434196
N-[(8R)-15-amino-17-quinolin-3-yl-10,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-8-yl]-N-cyclopropylprop-2-enamide
CID 166941812
(4-amino-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[5,4-b]indolizin-8-yl)carbamic acid
CID 121433770

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of 6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide (CID 144794388) is 6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for 6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for 6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide is C=C1CCn2c1c(-c1cnc3ccccc3c1)c1c(N)ncnc12.NC(=O)/C=C/CN1CCCCC1.
What is the InChIKey of 6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide?
The InChIKey is UIAIIQOWNOKAFB-RCKHEGBHSA-N. The full InChI is InChI=1S/C19H15N5.C9H16N2O/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;10-9(12)5-4-8-11-6-2-1-3-7-11/h2-5,8-10H,1,6-7H2,(H2,20,22,23);4-5H,1-3,6-8H2,(H2,10,12)/b;5-4+.
What are the key properties of 6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide?
6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide has a molecular weight of 481.60 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-5-quinolin-3-yl-7,8-dihydropyrimido[5,4-b]pyrrolizin-4-amine;(E)-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 144794388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).