6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane

C27H27ClF3N9O3 — CID 145476591

IUPAC6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3O)cc3nc(C(=O)N4CCOCC4)nn23)nc1
InChIInChI=1S/C24H22ClN9O3.C3H5F3/c25-16-2-3-17(19(35)11-16)18-12-21-31-22(23(36)33-7-9-37-10-8-33)32-34(21)24(30-18)28-6-5-27-20-4-1-15(13-26)14-29-20;1-2-3(4,5)6/h1-4,11-12,14,35H,5-10H2,(H,27,29)(H,28,30);2H2,1H3
InChIKeyKRQYWXMEDSHRKL-UHFFFAOYSA-N
MW618.02 g/mol
LogP4.37
Rot. Bonds7

About 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane

6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane (PubChem CID 145476591) has the molecular formula C27H27ClF3N9O3 and a molecular weight of 618.02 g/mol. Its IUPAC name is 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane.

Molecular Properties

Compound Name6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane
PubChem CID145476591
Molecular FormulaC27H27ClF3N9O3
Molecular Weight618.02 g/mol
Exact Mass617.19
IUPAC Name6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3O)cc3nc(C(=O)N4CCOCC4)nn23)nc1
InChIInChI=1S/C24H22ClN9O3.C3H5F3/c25-16-2-3-17(19(35)11-16)18-12-21-31-22(23(36)33-7-9-37-10-8-33)32-34(21)24(30-18)28-6-5-27-20-4-1-15(13-26)14-29-20;1-2-3(4,5)6/h1-4,11-12,14,35H,5-10H2,(H,27,29)(H,28,30);2H2,1H3
InChIKeyKRQYWXMEDSHRKL-UHFFFAOYSA-N
XLogP4.37
TPSA153.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.02
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane?
The IUPAC name of 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane (CID 145476591) is 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane.
What is the SMILES notation for 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane?
The canonical SMILES for 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane is CCC(F)(F)F.N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3O)cc3nc(C(=O)N4CCOCC4)nn23)nc1.
What is the InChIKey of 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane?
The InChIKey is KRQYWXMEDSHRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN9O3.C3H5F3/c25-16-2-3-17(19(35)11-16)18-12-21-31-22(23(36)33-7-9-37-10-8-33)32-34(21)24(30-18)28-6-5-27-20-4-1-15(13-26)14-29-20;1-2-3(4,5)6/h1-4,11-12,14,35H,5-10H2,(H,27,29)(H,28,30);2H2,1H3.
What are the key properties of 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane?
6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane has a molecular weight of 618.02 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[7-(4-chloro-2-hydroxyphenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile;1,1,1-trifluoropropane is sourced from PubChem (CID 145476591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).