N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C25H29F3N8O2 — CID 58876731

IUPACN'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCc1cc(NCCCN2CCOCC2)nc(NNC(=O)c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C25H29F3N8O2/c1-17-14-22(29-8-3-9-36-10-12-38-13-11-36)33-24(31-17)35-34-23(37)21-7-6-20(16-30-21)32-19-5-2-4-18(15-19)25(26,27)28/h2,4-7,14-16,32H,3,8-13H2,1H3,(H,34,37)(H2,29,31,33,35)
InChIKeyPSTFHCAOZPUVHD-UHFFFAOYSA-N
MW530.56 g/mol
LogP3.83
Rot. Bonds10

About N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58876731) has the molecular formula C25H29F3N8O2 and a molecular weight of 530.56 g/mol. Its IUPAC name is N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID58876731
Molecular FormulaC25H29F3N8O2
Molecular Weight530.56 g/mol
Exact Mass530.24
IUPAC NameN'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCc1cc(NCCCN2CCOCC2)nc(NNC(=O)c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C25H29F3N8O2/c1-17-14-22(29-8-3-9-36-10-12-38-13-11-36)33-24(31-17)35-34-23(37)21-7-6-20(16-30-21)32-19-5-2-4-18(15-19)25(26,27)28/h2,4-7,14-16,32H,3,8-13H2,1H3,(H,34,37)(H2,29,31,33,35)
InChIKeyPSTFHCAOZPUVHD-UHFFFAOYSA-N
XLogP3.83
TPSA116.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-((4-(6-morpholinopyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570806
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 127029265
5-[[4-(Oxan-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 155668684
5-[[4-[(4-Methylcyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 166629423
5-[[4-(Piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 166634809
N-phenyl-5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 166634930
US8653087, III-315
CID 68036071
US8653087, III-382
CID 68036155
US8653087, III-393
CID 68036171
US8653087, III-423
CID 68036214
3-(difluoromethyl)-N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]benzamide
CID 86297480
N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 86297691

Frequently Asked Questions

What is the IUPAC name of N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58876731) is N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is Cc1cc(NCCCN2CCOCC2)nc(NNC(=O)c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1.
What is the InChIKey of N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is PSTFHCAOZPUVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O2/c1-17-14-22(29-8-3-9-36-10-12-38-13-11-36)33-24(31-17)35-34-23(37)21-7-6-20(16-30-21)32-19-5-2-4-18(15-19)25(26,27)28/h2,4-7,14-16,32H,3,8-13H2,1H3,(H,34,37)(H2,29,31,33,35).
What are the key properties of N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 530.56 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58876731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).