3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine

C26H22F2N6O — CID 171743869

IUPAC3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine
SMILES[C-]#[N+]c1ccc(-c2nc(N3CC4CC(C3)C4N)n3ccnc3c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C26H22F2N6O/c1-30-20-5-3-15(11-18(20)27)24-22(14-4-6-21(35-2)19(28)10-14)25-31-7-8-34(25)26(32-24)33-12-16-9-17(13-33)23(16)29/h3-8,10-11,16-17,23H,9,12-13,29H2,2H3
InChIKeyNPXXMYHJAVMXGT-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.68
Rot. Bonds4

About 3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine

3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine (PubChem CID 171743869) has the molecular formula C26H22F2N6O and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine.

Molecular Properties

Compound Name3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine
PubChem CID171743869
Molecular FormulaC26H22F2N6O
Molecular Weight472.50 g/mol
Exact Mass472.18
IUPAC Name3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine
SMILES[C-]#[N+]c1ccc(-c2nc(N3CC4CC(C3)C4N)n3ccnc3c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C26H22F2N6O/c1-30-20-5-3-15(11-18(20)27)24-22(14-4-6-21(35-2)19(28)10-14)25-31-7-8-34(25)26(32-24)33-12-16-9-17(13-33)23(16)29/h3-8,10-11,16-17,23H,9,12-13,29H2,2H3
InChIKeyNPXXMYHJAVMXGT-UHFFFAOYSA-N
XLogP4.68
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine with MolForge

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Related Compounds

(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine
CID 170533953
5-[5-(4-amino-4-methylpiperidin-1-yl)-7-(3-fluoro-4-isocyanophenyl)imidazo[1,2-c]pyrimidin-8-yl]-2-fluorophenol
CID 171743816
2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile
CID 176754512
4-[5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-7-yl]cyclohexane-1-carbonitrile
CID 171743790
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one
CID 123319461
4-[8-(3-fluoro-4-methoxyphenyl)-5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 155401863
4-[8-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170261953
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one
CID 123693096
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]ethanone
CID 163725775
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
CID 153041521
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 153420479
5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 159050001

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine?
The IUPAC name of 3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine (CID 171743869) is 3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine.
What is the SMILES notation for 3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine?
The canonical SMILES for 3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine is [C-]#[N+]c1ccc(-c2nc(N3CC4CC(C3)C4N)n3ccnc3c2-c2ccc(OC)c(F)c2)cc1F.
What is the InChIKey of 3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine?
The InChIKey is NPXXMYHJAVMXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O/c1-30-20-5-3-15(11-18(20)27)24-22(14-4-6-21(35-2)19(28)10-14)25-31-7-8-34(25)26(32-24)33-12-16-9-17(13-33)23(16)29/h3-8,10-11,16-17,23H,9,12-13,29H2,2H3.
What are the key properties of 3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine?
3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine has a molecular weight of 472.50 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine is sourced from PubChem (CID 171743869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).