tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate

C25H27BrClF2N5O3 — CID 145314741

IUPACtert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2nc(COCc3ncccc3F)nc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27BrClF2N5O3/c1-14-11-33(8-9-34(14)24(35)37-25(2,3)4)23-15-10-16(27)20(26)21(29)22(15)31-19(32-23)13-36-12-18-17(28)6-5-7-30-18/h5-7,10,14H,8-9,11-13H2,1-4H3
InChIKeyIAURLSPYSWZZQF-UHFFFAOYSA-N
MW598.88 g/mol
LogP5.88
Rot. Bonds5

About tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 145314741) has the molecular formula C25H27BrClF2N5O3 and a molecular weight of 598.88 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID145314741
Molecular FormulaC25H27BrClF2N5O3
Molecular Weight598.88 g/mol
Exact Mass597.10
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2nc(COCc3ncccc3F)nc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27BrClF2N5O3/c1-14-11-33(8-9-34(14)24(35)37-25(2,3)4)23-15-10-16(27)20(26)21(29)22(15)31-19(32-23)13-36-12-18-17(28)6-5-7-30-18/h5-7,10,14H,8-9,11-13H2,1-4H3
InChIKeyIAURLSPYSWZZQF-UHFFFAOYSA-N
XLogP5.88
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.88
LogP ≤ 55.88
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 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate (CID 145314741) is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate is CC1CN(c2nc(COCc3ncccc3F)nc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is IAURLSPYSWZZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClF2N5O3/c1-14-11-33(8-9-34(14)24(35)37-25(2,3)4)23-15-10-16(27)20(26)21(29)22(15)31-19(32-23)13-36-12-18-17(28)6-5-7-30-18/h5-7,10,14H,8-9,11-13H2,1-4H3.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 598.88 g/mol, XLogP of 5.88, 5 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-6-chloro-8-fluoro-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 145314741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).