N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C25H21F4N9O2 — CID 58876965

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(-c3cncnc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H21F4N9O2/c26-20-13-33-24(35-22(20)38-3-5-40-6-4-38)37-36-23(39)21-2-1-18(12-32-21)34-19-8-15(16-10-30-14-31-11-16)7-17(9-19)25(27,28)29/h1-2,7-14,34H,3-6H2,(H,36,39)(H,33,35,37)
InChIKeySZDKLLUNTVAWPA-UHFFFAOYSA-N
MW555.50 g/mol
LogP3.82
Rot. Bonds7

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58876965) has the molecular formula C25H21F4N9O2 and a molecular weight of 555.50 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID58876965
Molecular FormulaC25H21F4N9O2
Molecular Weight555.50 g/mol
Exact Mass555.18
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(-c3cncnc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H21F4N9O2/c26-20-13-33-24(35-22(20)38-3-5-40-6-4-38)37-36-23(39)21-2-1-18(12-32-21)34-19-8-15(16-10-30-14-31-11-16)7-17(9-19)25(27,28)29/h1-2,7-14,34H,3-6H2,(H,36,39)(H,33,35,37)
InChIKeySZDKLLUNTVAWPA-UHFFFAOYSA-N
XLogP3.82
TPSA130.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Parp/PI3K-IN-1
CID 146014481
4-[[3-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 155531582
4-[[3-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 155551208
4-[[3-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 155555515
4-[[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 155555707
US8653087, III-382
CID 68036155
US8653087, III-393
CID 68036171
N-[5-(2,6-dimorpholin-4-ylpyridin-4-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 86297088
N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 86298300
N-[6-methyl-5-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90442593
2-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 90456031
3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]benzamide
CID 90456541

Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58876965) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(-c3cncnc3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is SZDKLLUNTVAWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N9O2/c26-20-13-33-24(35-22(20)38-3-5-40-6-4-38)37-36-23(39)21-2-1-18(12-32-21)34-19-8-15(16-10-30-14-31-11-16)7-17(9-19)25(27,28)29/h1-2,7-14,34H,3-6H2,(H,36,39)(H,33,35,37).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 555.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrimidin-5-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58876965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).