3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine

C21H25N5O2 — CID 174087918

IUPAC3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine
SMILES[H]/N=C/C(=CN)c1cc(-c2cc3c(c([C@@H]4COCCN4)c2)COCC3)cnc1N
InChIInChI=1S/C21H25N5O2/c22-8-16(9-23)17-7-15(10-26-21(17)24)14-5-13-1-3-27-11-19(13)18(6-14)20-12-28-4-2-25-20/h5-10,20,22,25H,1-4,11-12,23H2,(H2,24,26)/b16-9?,22-8+/t20-/m0/s1
InChIKeyFXXLIIRDQYCZMW-CFCDPHGJSA-N
MW379.46 g/mol
LogP2.01
Rot. Bonds4

About 3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine

3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine (PubChem CID 174087918) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine
PubChem CID174087918
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine
SMILES[H]/N=C/C(=CN)c1cc(-c2cc3c(c([C@@H]4COCCN4)c2)COCC3)cnc1N
InChIInChI=1S/C21H25N5O2/c22-8-16(9-23)17-7-15(10-26-21(17)24)14-5-13-1-3-27-11-19(13)18(6-14)20-12-28-4-2-25-20/h5-10,20,22,25H,1-4,11-12,23H2,(H2,24,26)/b16-9?,22-8+/t20-/m0/s1
InChIKeyFXXLIIRDQYCZMW-CFCDPHGJSA-N
XLogP2.01
TPSA119.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine?
The IUPAC name of 3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine (CID 174087918) is 3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine.
What is the SMILES notation for 3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine?
The canonical SMILES for 3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine is [H]/N=C/C(=CN)c1cc(-c2cc3c(c([C@@H]4COCCN4)c2)COCC3)cnc1N.
What is the InChIKey of 3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine?
The InChIKey is FXXLIIRDQYCZMW-CFCDPHGJSA-N. The full InChI is InChI=1S/C21H25N5O2/c22-8-16(9-23)17-7-15(10-26-21(17)24)14-5-13-1-3-27-11-19(13)18(6-14)20-12-28-4-2-25-20/h5-10,20,22,25H,1-4,11-12,23H2,(H2,24,26)/b16-9?,22-8+/t20-/m0/s1.
What are the key properties of 3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine?
3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine has a molecular weight of 379.46 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3-iminoprop-1-en-2-yl)-5-[8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isochromen-6-yl]pyridin-2-amine is sourced from PubChem (CID 174087918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).