tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate

C24H24FN7O3 — CID 134566075

IUPACtert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)ncc2F)c1
InChIInChI=1S/C24H24FN7O3/c1-14(33)28-16-6-5-7-17(11-16)29-21-19(25)13-26-22(31-21)30-18-8-9-20-15(10-18)12-27-32(20)23(34)35-24(2,3)4/h5-13H,1-4H3,(H,28,33)(H2,26,29,30,31)
InChIKeyMQGRWAGLWNZTKR-UHFFFAOYSA-N
MW477.50 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate (PubChem CID 134566075) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate
PubChem CID134566075
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Nametert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate
SMILESCC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)ncc2F)c1
InChIInChI=1S/C24H24FN7O3/c1-14(33)28-16-6-5-7-17(11-16)29-21-19(25)13-26-22(31-21)30-18-8-9-20-15(10-18)12-27-32(20)23(34)35-24(2,3)4/h5-13H,1-4H3,(H,28,33)(H2,26,29,30,31)
InChIKeyMQGRWAGLWNZTKR-UHFFFAOYSA-N
XLogP5.19
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 155926735
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 142899072
tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
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tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate
CID 89434791
tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
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tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen
CID 143370372
tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361937
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate (CID 134566075) is tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate is CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)ncc2F)c1.
What is the InChIKey of tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate?
The InChIKey is MQGRWAGLWNZTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-14(33)28-16-6-5-7-17(11-16)29-21-19(25)13-26-22(31-21)30-18-8-9-20-15(10-18)12-27-32(20)23(34)35-24(2,3)4/h5-13H,1-4H3,(H,28,33)(H2,26,29,30,31).
What are the key properties of tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate?
tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate has a molecular weight of 477.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 134566075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).