tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C26H29BrClF2N5O3 — CID 140797550

IUPACtert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(COCc3ncccc3F)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H29BrClF2N5O3/c1-14-11-35(25(36)38-26(3,4)5)15(2)10-34(14)24-16-9-17(28)21(27)22(30)23(16)32-20(33-24)13-37-12-19-18(29)7-6-8-31-19/h6-9,14-15H,10-13H2,1-5H3/t14-,15+/m0/s1
InChIKeyXCJGRRPEAYMZNJ-LSDHHAIUSA-N
MW612.90 g/mol
LogP6.27
Rot. Bonds5

About tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 140797550) has the molecular formula C26H29BrClF2N5O3 and a molecular weight of 612.90 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID140797550
Molecular FormulaC26H29BrClF2N5O3
Molecular Weight612.90 g/mol
Exact Mass611.11
IUPAC Nametert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(COCc3ncccc3F)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H29BrClF2N5O3/c1-14-11-35(25(36)38-26(3,4)5)15(2)10-34(14)24-16-9-17(28)21(27)22(30)23(16)32-20(33-24)13-37-12-19-18(29)7-6-8-31-19/h6-9,14-15H,10-13H2,1-5H3/t14-,15+/m0/s1
InChIKeyXCJGRRPEAYMZNJ-LSDHHAIUSA-N
XLogP6.27
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.90
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 140797550) is tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(COCc3ncccc3F)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is XCJGRRPEAYMZNJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C26H29BrClF2N5O3/c1-14-11-35(25(36)38-26(3,4)5)15(2)10-34(14)24-16-9-17(28)21(27)22(30)23(16)32-20(33-24)13-37-12-19-18(29)7-6-8-31-19/h6-9,14-15H,10-13H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 612.90 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 140797550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).