[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile

C27H31BN6 — CID 174087800

IUPAC[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile
SMILESCCCC1(B(C#N)C2CCN(c3ccc4nc(-c5ccc(N)c(/C=N/C)c5)ccc4n3)C2)CC1
InChIInChI=1S/C27H31BN6/c1-3-11-27(12-13-27)28(18-29)21-10-14-34(17-21)26-9-8-24-25(33-26)7-6-23(32-24)19-4-5-22(30)20(15-19)16-31-2/h4-9,15-16,21H,3,10-14,17,30H2,1-2H3/b31-16+
InChIKeySTBMXIHVYOOHAN-WCMJOSRZSA-N
MW450.40 g/mol
LogP5.40
Rot. Bonds7

About [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile

[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile (PubChem CID 174087800) has the molecular formula C27H31BN6 and a molecular weight of 450.40 g/mol. Its IUPAC name is [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile.

Molecular Properties

Compound Name[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile
PubChem CID174087800
Molecular FormulaC27H31BN6
Molecular Weight450.40 g/mol
Exact Mass450.27
IUPAC Name[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile
SMILESCCCC1(B(C#N)C2CCN(c3ccc4nc(-c5ccc(N)c(/C=N/C)c5)ccc4n3)C2)CC1
InChIInChI=1S/C27H31BN6/c1-3-11-27(12-13-27)28(18-29)21-10-14-34(17-21)26-9-8-24-25(33-26)7-6-23(32-24)19-4-5-22(30)20(15-19)16-31-2/h4-9,15-16,21H,3,10-14,17,30H2,1-2H3/b31-16+
InChIKeySTBMXIHVYOOHAN-WCMJOSRZSA-N
XLogP5.40
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile?
The IUPAC name of [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile (CID 174087800) is [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile.
What is the SMILES notation for [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile?
The canonical SMILES for [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile is CCCC1(B(C#N)C2CCN(c3ccc4nc(-c5ccc(N)c(/C=N/C)c5)ccc4n3)C2)CC1.
What is the InChIKey of [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile?
The InChIKey is STBMXIHVYOOHAN-WCMJOSRZSA-N. The full InChI is InChI=1S/C27H31BN6/c1-3-11-27(12-13-27)28(18-29)21-10-14-34(17-21)26-9-8-24-25(33-26)7-6-23(32-24)19-4-5-22(30)20(15-19)16-31-2/h4-9,15-16,21H,3,10-14,17,30H2,1-2H3/b31-16+.
What are the key properties of [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile?
[[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile has a molecular weight of 450.40 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[6-[4-amino-3-(methyliminomethyl)phenyl]-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]-(1-propylcyclopropyl)boranyl]formonitrile is sourced from PubChem (CID 174087800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).