(2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium

C25H31F2N8O+ — CID 144666311

IUPAC(2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium
SMILES[H]/N=C/C(=C\[NH2+]CC(F)(F)CN1CCOCC1)c1cnc2ccc(Nc3cc(C(C)C)cnn3)nc2c1
InChIInChI=1S/C25H30F2N8O/c1-17(2)18-10-24(34-31-14-18)33-23-4-3-21-22(32-23)9-19(13-30-21)20(11-28)12-29-15-25(26,27)16-35-5-7-36-8-6-35/h3-4,9-14,17,28-29H,5-8,15-16H2,1-2H3,(H,32,33,34)/p+1/b20-12+,28-11+
InChIKeyZIWCLPHQJPWHAJ-YHABVGJSSA-O
MW497.57 g/mol
LogP2.81
Rot. Bonds10

About (2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium

(2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium (PubChem CID 144666311) has the molecular formula C25H31F2N8O+ and a molecular weight of 497.57 g/mol. Its IUPAC name is (2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium.

Molecular Properties

Compound Name(2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium
PubChem CID144666311
Molecular FormulaC25H31F2N8O+
Molecular Weight497.57 g/mol
Exact Mass497.26
IUPAC Name(2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium
SMILES[H]/N=C/C(=C\[NH2+]CC(F)(F)CN1CCOCC1)c1cnc2ccc(Nc3cc(C(C)C)cnn3)nc2c1
InChIInChI=1S/C25H30F2N8O/c1-17(2)18-10-24(34-31-14-18)33-23-4-3-21-22(32-23)9-19(13-30-21)20(11-28)12-29-15-25(26,27)16-35-5-7-36-8-6-35/h3-4,9-14,17,28-29H,5-8,15-16H2,1-2H3,(H,32,33,34)/p+1/b20-12+,28-11+
InChIKeyZIWCLPHQJPWHAJ-YHABVGJSSA-O
XLogP2.81
TPSA116.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium?
The IUPAC name of (2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium (CID 144666311) is (2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium.
What is the SMILES notation for (2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium?
The canonical SMILES for (2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium is [H]/N=C/C(=C\[NH2+]CC(F)(F)CN1CCOCC1)c1cnc2ccc(Nc3cc(C(C)C)cnn3)nc2c1.
What is the InChIKey of (2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium?
The InChIKey is ZIWCLPHQJPWHAJ-YHABVGJSSA-O. The full InChI is InChI=1S/C25H30F2N8O/c1-17(2)18-10-24(34-31-14-18)33-23-4-3-21-22(32-23)9-19(13-30-21)20(11-28)12-29-15-25(26,27)16-35-5-7-36-8-6-35/h3-4,9-14,17,28-29H,5-8,15-16H2,1-2H3,(H,32,33,34)/p+1/b20-12+,28-11+.
What are the key properties of (2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium?
(2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium has a molecular weight of 497.57 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-3-morpholin-4-ylpropyl)-[(Z)-3-imino-2-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]prop-1-enyl]azanium is sourced from PubChem (CID 144666311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).