tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate

C27H25FN8O4 — CID 163281165

IUPACtert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate
SMILESCn1cc(Nc2ncc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)c(Nc3cc([N+](=O)[O-])ccc3F)n2)cn1
InChIInChI=1S/C27H25FN8O4/c1-27(2,3)40-26(37)35-10-9-17-11-16(5-8-23(17)35)20-14-29-25(31-18-13-30-34(4)15-18)33-24(20)32-22-12-19(36(38)39)6-7-21(22)28/h5-15H,1-4H3,(H2,29,31,32,33)
InChIKeyVTUJKYQIQDRCHC-UHFFFAOYSA-N
MW544.55 g/mol
LogP6.15
Rot. Bonds6

About tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate

tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate (PubChem CID 163281165) has the molecular formula C27H25FN8O4 and a molecular weight of 544.55 g/mol. Its IUPAC name is tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate
PubChem CID163281165
Molecular FormulaC27H25FN8O4
Molecular Weight544.55 g/mol
Exact Mass544.20
IUPAC Nametert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate
SMILESCn1cc(Nc2ncc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)c(Nc3cc([N+](=O)[O-])ccc3F)n2)cn1
InChIInChI=1S/C27H25FN8O4/c1-27(2,3)40-26(37)35-10-9-17-11-16(5-8-23(17)35)20-14-29-25(31-18-13-30-34(4)15-18)33-24(20)32-22-12-19(36(38)39)6-7-21(22)28/h5-15H,1-4H3,(H2,29,31,32,33)
InChIKeyVTUJKYQIQDRCHC-UHFFFAOYSA-N
XLogP6.15
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate (CID 163281165) is tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate is Cn1cc(Nc2ncc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)c(Nc3cc([N+](=O)[O-])ccc3F)n2)cn1.
What is the InChIKey of tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate?
The InChIKey is VTUJKYQIQDRCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O4/c1-27(2,3)40-26(37)35-10-9-17-11-16(5-8-23(17)35)20-14-29-25(31-18-13-30-34(4)15-18)33-24(20)32-22-12-19(36(38)39)6-7-21(22)28/h5-15H,1-4H3,(H2,29,31,32,33).
What are the key properties of tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate?
tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate has a molecular weight of 544.55 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate is sourced from PubChem (CID 163281165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).