3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

C23H25ClN6O2 — CID 166474870

IUPAC3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESCc1nc(OC2CCOCC2)ccc1CN1CCc2c(NCC#N)nc(Cl)c(C#N)c2C1
InChIInChI=1S/C23H25ClN6O2/c1-15-16(2-3-21(28-15)32-17-5-10-31-11-6-17)13-30-9-4-18-20(14-30)19(12-26)22(24)29-23(18)27-8-7-25/h2-3,17H,4-6,8-11,13-14H2,1H3,(H,27,29)
InChIKeyUFUBYFJOSIPAJA-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.36
Rot. Bonds6

About 3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 166474870) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
PubChem CID166474870
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESCc1nc(OC2CCOCC2)ccc1CN1CCc2c(NCC#N)nc(Cl)c(C#N)c2C1
InChIInChI=1S/C23H25ClN6O2/c1-15-16(2-3-21(28-15)32-17-5-10-31-11-6-17)13-30-9-4-18-20(14-30)19(12-26)22(24)29-23(18)27-8-7-25/h2-3,17H,4-6,8-11,13-14H2,1H3,(H,27,29)
InChIKeyUFUBYFJOSIPAJA-UHFFFAOYSA-N
XLogP3.36
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The IUPAC name of 3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 166474870) is 3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is Cc1nc(OC2CCOCC2)ccc1CN1CCc2c(NCC#N)nc(Cl)c(C#N)c2C1.
What is the InChIKey of 3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The InChIKey is UFUBYFJOSIPAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-15-16(2-3-21(28-15)32-17-5-10-31-11-6-17)13-30-9-4-18-20(14-30)19(12-26)22(24)29-23(18)27-8-7-25/h2-3,17H,4-6,8-11,13-14H2,1H3,(H,27,29).
What are the key properties of 3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 452.95 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(cyanomethylamino)-6-[[2-methyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 166474870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).