3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine

C29H35ClFN5 — CID 143845741

IUPAC3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine
SMILESCCC(C)C1CC2CC(C1)N2C.[H]/N=C/C(=C\C)c1cnc(N)c(-c2cc3c(Cl)ccc(F)c3cn2)c1
InChIInChI=1S/C18H14ClFN4.C11H21N/c1-2-10(7-21)11-5-13(18(22)24-8-11)17-6-12-14(9-23-17)16(20)4-3-15(12)19;1-4-8(2)9-5-10-7-11(6-9)12(10)3/h2-9,21H,1H3,(H2,22,24);8-11H,4-7H2,1-3H3/b10-2+,21-7+;
InChIKeyLGBOIKOYHXLYLK-WJOQIKEKSA-N
MW508.09 g/mol
LogP7.24
Rot. Bonds5

About 3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine

3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine (PubChem CID 143845741) has the molecular formula C29H35ClFN5 and a molecular weight of 508.09 g/mol. Its IUPAC name is 3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine
PubChem CID143845741
Molecular FormulaC29H35ClFN5
Molecular Weight508.09 g/mol
Exact Mass507.26
IUPAC Name3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine
SMILESCCC(C)C1CC2CC(C1)N2C.[H]/N=C/C(=C\C)c1cnc(N)c(-c2cc3c(Cl)ccc(F)c3cn2)c1
InChIInChI=1S/C18H14ClFN4.C11H21N/c1-2-10(7-21)11-5-13(18(22)24-8-11)17-6-12-14(9-23-17)16(20)4-3-15(12)19;1-4-8(2)9-5-10-7-11(6-9)12(10)3/h2-9,21H,1H3,(H2,22,24);8-11H,4-7H2,1-3H3/b10-2+,21-7+;
InChIKeyLGBOIKOYHXLYLK-WJOQIKEKSA-N
XLogP7.24
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.09
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine with MolForge

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Related Compounds

2-[3-[3-(3-Chloro-4-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
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CID 58547165
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[1-(2-methylpropyl)piperidin-4-yl]pyridin-2-amine
CID 70793967
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-[4-(piperidin-1-ylmethyl)cyclohexyl]pyridin-2-amine
CID 70793968
5-(3-Chloro-phenyl)-7-(6-dimethylamino-pyridin-3-yl)-6-phenyl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 10004031
3-Chloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamidine
CID 44351802
6-[2-[2-(3,5-Dichlorophenyl)-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine
CID 137633993
4-Chloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamidine
CID 44352279
11-(3,4-Dichlorophenyl)-11,12-dihydropyrido[4,3-c][1,8]phenanthrolin-6-amine
CID 155812036
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methylpyridin-3-yl)ethyl]isoquinolin-1-amine
CID 10160544
1-(3-Trifluoromethyl-anilino)-4-[(6-chloro-pyridin-3-yl)-methyl]-3-methylisoquinoline
CID 20636395
N-[5-(3-chloro-4-fluorophenyl)-6-pyridin-4-yl-2-pyridinyl]-N-methyl-1,2,3,4-tetrahydroisoquinolin-1-amine
CID 21266469

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine?
The IUPAC name of 3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine (CID 143845741) is 3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine?
The canonical SMILES for 3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine is CCC(C)C1CC2CC(C1)N2C.[H]/N=C/C(=C\C)c1cnc(N)c(-c2cc3c(Cl)ccc(F)c3cn2)c1.
What is the InChIKey of 3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine?
The InChIKey is LGBOIKOYHXLYLK-WJOQIKEKSA-N. The full InChI is InChI=1S/C18H14ClFN4.C11H21N/c1-2-10(7-21)11-5-13(18(22)24-8-11)17-6-12-14(9-23-17)16(20)4-3-15(12)19;1-4-8(2)9-5-10-7-11(6-9)12(10)3/h2-9,21H,1H3,(H2,22,24);8-11H,4-7H2,1-3H3/b10-2+,21-7+;.
What are the key properties of 3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine?
3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine has a molecular weight of 508.09 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-methyl-6-azabicyclo[3.1.1]heptane;3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-[(Z)-1-iminobut-2-en-2-yl]pyridin-2-amine is sourced from PubChem (CID 143845741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).