(5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

C30H34FN5O — CID 176712633

IUPAC(5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESCCCc1c(C[C@@H]2CC[C@H](C)c3ccc(N)c(C#N)c32)nc(OC)nc1N1CC(c2cccc(F)c2)C1
InChIInChI=1S/C30H34FN5O/c1-4-6-24-27(14-20-10-9-18(2)23-11-12-26(33)25(15-32)28(20)23)34-30(37-3)35-29(24)36-16-21(17-36)19-7-5-8-22(31)13-19/h5,7-8,11-13,18,20-21H,4,6,9-10,14,16-17,33H2,1-3H3/t18-,20-/m0/s1
InChIKeyUEUCOZCEGZYTLD-ICSRJNTNSA-N
MW499.63 g/mol
LogP5.86
Rot. Bonds7

About (5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

(5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (PubChem CID 176712633) has the molecular formula C30H34FN5O and a molecular weight of 499.63 g/mol. Its IUPAC name is (5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name(5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
PubChem CID176712633
Molecular FormulaC30H34FN5O
Molecular Weight499.63 g/mol
Exact Mass499.27
IUPAC Name(5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESCCCc1c(C[C@@H]2CC[C@H](C)c3ccc(N)c(C#N)c32)nc(OC)nc1N1CC(c2cccc(F)c2)C1
InChIInChI=1S/C30H34FN5O/c1-4-6-24-27(14-20-10-9-18(2)23-11-12-26(33)25(15-32)28(20)23)34-30(37-3)35-29(24)36-16-21(17-36)19-7-5-8-22(31)13-19/h5,7-8,11-13,18,20-21H,4,6,9-10,14,16-17,33H2,1-3H3/t18-,20-/m0/s1
InChIKeyUEUCOZCEGZYTLD-ICSRJNTNSA-N
XLogP5.86
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile with MolForge

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Related Compounds

6-[[Methyl(1-naphthyl)amino]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 475796
N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine
CID 121453149
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121453028
N''-{2-[(E)-2-(4-fluorophenyl)vinyl]benzo[g]quinazolin-4-yl}-N,N-dimethylpropane-1,3-diamine
CID 121453094
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453141
4-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile
CID 127034668
3-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzonitrile
CID 123227805
2-[2-fluoro-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile
CID 127035361
2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile
CID 127036705
2-Fluoro-4-[6-(2-methylphenyl)-2-(pyrrolidin-3-ylmethylamino)quinazolin-4-yl]benzonitrile
CID 168865898
2-fluoro-4-[6-(2-methylphenyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]quinazolin-4-yl]benzonitrile
CID 168865916
4-[2-(4-Aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile
CID 168865924

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of (5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (CID 176712633) is (5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for (5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for (5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is CCCc1c(C[C@@H]2CC[C@H](C)c3ccc(N)c(C#N)c32)nc(OC)nc1N1CC(c2cccc(F)c2)C1.
What is the InChIKey of (5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is UEUCOZCEGZYTLD-ICSRJNTNSA-N. The full InChI is InChI=1S/C30H34FN5O/c1-4-6-24-27(14-20-10-9-18(2)23-11-12-26(33)25(15-32)28(20)23)34-30(37-3)35-29(24)36-16-21(17-36)19-7-5-8-22(31)13-19/h5,7-8,11-13,18,20-21H,4,6,9-10,14,16-17,33H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of (5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
(5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 499.63 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-2-amino-8-[[6-[3-(3-fluorophenyl)azetidin-1-yl]-2-methoxy-5-propylpyrimidin-4-yl]methyl]-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 176712633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).