1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine

C27H25FN8O2 — CID 141400537

IUPAC1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncncc4C=Cc4nc(CN5CCOCC5)no4)ccc32)c1
InChIInChI=1S/C27H25FN8O2/c28-22-3-1-2-19(12-22)16-36-24-6-5-23(13-21(24)15-31-36)32-27-20(14-29-18-30-27)4-7-26-33-25(34-38-26)17-35-8-10-37-11-9-35/h1-7,12-15,18H,8-11,16-17H2,(H,29,30,32)
InChIKeyZWHWCMUMSSPXJD-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.14
Rot. Bonds8

About 1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine

1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine (PubChem CID 141400537) has the molecular formula C27H25FN8O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine
PubChem CID141400537
Molecular FormulaC27H25FN8O2
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncncc4C=Cc4nc(CN5CCOCC5)no4)ccc32)c1
InChIInChI=1S/C27H25FN8O2/c28-22-3-1-2-19(12-22)16-36-24-6-5-23(13-21(24)15-31-36)32-27-20(14-29-18-30-27)4-7-26-33-25(34-38-26)17-35-8-10-37-11-9-35/h1-7,12-15,18H,8-11,16-17H2,(H,29,30,32)
InChIKeyZWHWCMUMSSPXJD-UHFFFAOYSA-N
XLogP4.14
TPSA107.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
CID 141400499
ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 141400601
(NZ)-N-[[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylidene]hydroxylamine
CID 59011847
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol
CID 143748984
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-(5-formyl-1,3-thiazol-2-yl)pyrimidine-5-carboxamide
CID 141400546
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid
CID 141400540
[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]methanol
CID 10152127
5-[(3-aminopyrrolidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 20802917
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine
CID 66920497
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10196264

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine (CID 141400537) is 1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine is Fc1cccc(Cn2ncc3cc(Nc4ncncc4C=Cc4nc(CN5CCOCC5)no4)ccc32)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine?
The InChIKey is ZWHWCMUMSSPXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O2/c28-22-3-1-2-19(12-22)16-36-24-6-5-23(13-21(24)15-31-36)32-27-20(14-29-18-30-27)4-7-26-33-25(34-38-26)17-35-8-10-37-11-9-35/h1-7,12-15,18H,8-11,16-17H2,(H,29,30,32).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine?
1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine has a molecular weight of 512.55 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine is sourced from PubChem (CID 141400537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).