3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine

C20H21Cl2N3O — CID 142273667

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine
SMILESC/C=C\C1=C(CC)c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)c2CO1
InChIInChI=1S/C20H21Cl2N3O/c1-3-5-17-12(4-2)19-15(10-26-17)18(14(9-23)20(24)25-19)13-7-6-11(21)8-16(13)22/h3,5-8H,4,9-10,23H2,1-2H3,(H2,24,25)/b5-3-
InChIKeyAGSFXCFWYWNLKS-HYXAFXHYSA-N
MW390.31 g/mol
LogP5.32
Rot. Bonds4

About 3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine

3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine (PubChem CID 142273667) has the molecular formula C20H21Cl2N3O and a molecular weight of 390.31 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine
PubChem CID142273667
Molecular FormulaC20H21Cl2N3O
Molecular Weight390.31 g/mol
Exact Mass389.11
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine
SMILESC/C=C\C1=C(CC)c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)c2CO1
InChIInChI=1S/C20H21Cl2N3O/c1-3-5-17-12(4-2)19-15(10-26-17)18(14(9-23)20(24)25-19)13-7-6-11(21)8-16(13)22/h3,5-8H,4,9-10,23H2,1-2H3,(H2,24,25)/b5-3-
InChIKeyAGSFXCFWYWNLKS-HYXAFXHYSA-N
XLogP5.32
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine?
The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine (CID 142273667) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine.
What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine?
The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine is C/C=C\C1=C(CC)c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)c2CO1.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine?
The InChIKey is AGSFXCFWYWNLKS-HYXAFXHYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O/c1-3-5-17-12(4-2)19-15(10-26-17)18(14(9-23)20(24)25-19)13-7-6-11(21)8-16(13)22/h3,5-8H,4,9-10,23H2,1-2H3,(H2,24,25)/b5-3-.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine has a molecular weight of 390.31 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-8-ethyl-7-[(Z)-prop-1-enyl]-5H-pyrano[4,3-b]pyridin-2-amine is sourced from PubChem (CID 142273667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).