tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate

C23H30BrFIN5O3 — CID 164903860

IUPACtert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(I)c(Br)c(F)c2n1
InChIInChI=1S/C23H30BrFIN5O3/c1-23(2,3)34-22(32)31-10-8-30(9-11-31)20-15-12-16(26)17(24)18(25)19(15)27-21(28-20)33-13-14-6-5-7-29(14)4/h12,14H,5-11,13H2,1-4H3/t14-/m0/s1
InChIKeyMUJLZFQCRVNAIN-AWEZNQCLSA-N
MW650.33 g/mol
LogP4.67
Rot. Bonds4

About tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 164903860) has the molecular formula C23H30BrFIN5O3 and a molecular weight of 650.33 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID164903860
Molecular FormulaC23H30BrFIN5O3
Molecular Weight650.33 g/mol
Exact Mass649.06
IUPAC Nametert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(I)c(Br)c(F)c2n1
InChIInChI=1S/C23H30BrFIN5O3/c1-23(2,3)34-22(32)31-10-8-30(9-11-31)20-15-12-16(26)17(24)18(25)19(15)27-21(28-20)33-13-14-6-5-7-29(14)4/h12,14H,5-11,13H2,1-4H3/t14-/m0/s1
InChIKeyMUJLZFQCRVNAIN-AWEZNQCLSA-N
XLogP4.67
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate (CID 164903860) is tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(I)c(Br)c(F)c2n1.
What is the InChIKey of tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is MUJLZFQCRVNAIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H30BrFIN5O3/c1-23(2,3)34-22(32)31-10-8-30(9-11-31)20-15-12-16(26)17(24)18(25)19(15)27-21(28-20)33-13-14-6-5-7-29(14)4/h12,14H,5-11,13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 650.33 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-8-fluoro-6-iodo-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164903860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).